mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-28 22:25:48 -04:00
Move contributed database files to amber_q
This commit is contained in:
Tjerk Straatsma
parent
2204fd7a31
commit
a5ee75d686
54 changed files with 2539 additions and 0 deletions
44
src/data/amber_q/ABE.frg
Normal file
44
src/data/amber_q/ABE.frg
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# This is an automatically generated segment file
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#
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$ABE
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||||
20
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1 C1 AC 3 0 1 1 -0.252626 0.000000
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2 H1 H2 0 0 1 1 0.216755 0.000000
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||||
3 C2 CT 0 0 1 1 0.277475 0.000000
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||||
4 H2 H1 0 0 1 1 0.092812 0.000000
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||||
5 O2 OH 0 0 1 1 -0.608823 0.000000
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||||
6 HO2 HO 0 0 1 1 0.364969 0.000000
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||||
7 C3 CT 0 0 1 1 -0.146592 0.000000
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||||
82H3 HC 0 0 1 1 0.073592 0.000000
|
||||
93H3 HC 0 0 1 1 0.073592 0.000000
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||||
10 C4 CT 0 0 1 1 0.153661 0.000000
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||||
11 H4 H1 0 0 1 1 0.042781 0.000000
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||||
12 O4 OH 0 0 1 1 -0.550610 0.000000
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||||
13 HO4 HO 0 0 1 1 0.362947 0.000000
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||||
14 C5 CT 0 0 1 1 0.114707 0.000000
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||||
15 H5 H1 0 0 1 1 0.062819 0.000000
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||||
16 OR OS 0 0 1 1 -0.276948 0.000000
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||||
17 C6 CT 0 0 1 1 -0.225880 0.000000
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||||
182H6 HC 0 0 1 1 0.075123 0.000000
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||||
193H6 HC 0 0 1 1 0.075123 0.000000
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||||
204H6 HC 0 0 1 1 0.075123 0.000000
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1 2
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1 3
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1 16
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3 4
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3 5
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3 7
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5 6
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7 8
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7 9
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7 10
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10 11
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10 12
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10 14
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12 13
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14 15
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14 16
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14 17
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17 18
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17 19
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17 20
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27
src/data/amber_q/BTH.frg
Normal file
27
src/data/amber_q/BTH.frg
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@ -0,0 +1,27 @@
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# This is an automatically generated segment file
|
||||
#
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$BTH
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12
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1 C1 CT 3 0 1 1 -0.021034 0.000000
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22H1 HC 0 0 1 1 0.010517 0.000000
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33H1 HC 0 0 1 1 0.010517 0.000000
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4 C2 CT 0 0 1 1 -0.012697 0.000000
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52H2 HC 0 0 1 1 0.006349 0.000000
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63H2 HC 0 0 1 1 0.006349 0.000000
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||||
7 C3 CT 0 0 1 1 -0.024254 0.000000
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82H3 HC 0 0 1 1 0.012127 0.000000
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93H3 HC 0 0 1 1 0.012127 0.000000
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10 C4 CT 4 0 1 1 -0.010029 0.000000
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112H4 HC 0 0 1 1 0.005014 0.000000
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123H4 HC 0 0 1 1 0.005014 0.000000
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1 2
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1 3
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1 4
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4 5
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4 6
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4 7
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7 8
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7 9
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7 10
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10 11
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10 12
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25
src/data/amber_q/BTO.frg
Normal file
25
src/data/amber_q/BTO.frg
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@ -0,0 +1,25 @@
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# This is an automatically generated segment file
|
||||
#
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||||
$BTO
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11
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1 C1 C 3 1 1 1 0.190650 0.000000
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2 O1 O2 0 0 1 1 -0.340348 0.000000
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3 C2 CT 0 0 1 1 -0.043202 0.000000
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42H2 HC 0 0 1 1 0.059487 0.000000
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53H2 HC 0 0 1 1 0.059487 0.000000
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6 C3 CT 0 0 1 1 0.014628 0.000000
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72H3 HC 0 0 1 1 0.039814 0.000000
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83H3 HC 0 0 1 1 0.039814 0.000000
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9 C4 CT 4 0 1 1 -0.003054 0.000000
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102H4 HC 0 0 1 1 -0.008638 0.000000
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113H4 HC 0 0 1 1 -0.008638 0.000000
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1 2
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1 3
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3 4
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3 5
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3 6
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6 7
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6 8
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6 9
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9 10
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9 11
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29
src/data/amber_q/BUT.frg
Normal file
29
src/data/amber_q/BUT.frg
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@ -0,0 +1,29 @@
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# This is an automatically generated segment file
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||||
#
|
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$BUT
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||||
13
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1 C1 CT 3 0 1 1 -0.011176 0.000000
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22H1 HC 0 0 1 1 0.005588 0.000000
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33H1 HC 0 0 1 1 0.005588 0.000000
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4 C2 CT 0 0 1 1 -0.023686 0.000000
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52H2 HC 0 0 1 1 0.011843 0.000000
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63H2 HC 0 0 1 1 0.011843 0.000000
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7 C3 CT 0 0 1 1 -0.006136 0.000000
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82H3 HC 0 0 1 1 0.003068 0.000000
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93H3 HC 0 0 1 1 0.003068 0.000000
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10 C4 CT 0 0 1 1 0.091023 0.000000
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||||
112H4 HC 0 0 1 1 -0.030341 0.000000
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123H4 HC 0 0 1 1 -0.030341 0.000000
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134H4 HC 0 0 1 1 -0.030341 0.000000
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1 2
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1 3
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1 4
|
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4 5
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4 6
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4 7
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7 8
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7 9
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7 10
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10 11
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10 12
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10 13
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4
src/data/amber_q/CA.frg
Normal file
4
src/data/amber_q/CA.frg
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@ -0,0 +1,4 @@
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# Fragment definition for Calcium cation
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$CA
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1
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1CA Ca 0 0 1 1 2.000000 0.000000
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5
src/data/amber_q/Ca.sgm
Normal file
5
src/data/amber_q/Ca.sgm
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@ -0,0 +1,5 @@
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# This is an automatically generated segment file
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#
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1 0 0 0 0
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1Ca Ca Ca Ca 1 1 0 0
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2.000000 0.000000 2.000000 0.000000 2.000000 0.000000
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91
src/data/amber_q/DTT.frg
Normal file
91
src/data/amber_q/DTT.frg
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@ -0,0 +1,91 @@
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# This is an automatically generated fragment file
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# Atom types and connectivity were derived from coordinates
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# Atomic partial charges are crude guestimations
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#
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$DTT
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42
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1 N1 N* 0 6 1 1 -0.023900 0.000000
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2 C2 C 0 6 1 1 0.567700 0.000000
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3 N3 NA 0 6 1 1 -0.434000 0.000000
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4 H3 H 0 0 1 1 0.342000 0.000000
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5 C4 C 0 6 1 1 0.519400 0.000000
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6 C5 CM 0 6 1 1 0.002500 0.000000
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7 C5M CT 0 0 1 1 -0.226900 0.000000
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82H5M HC 0 0 1 1 0.077000 0.000000
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93H5M HC 0 0 1 1 0.077000 0.000000
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||||
104H5M HC 0 0 1 1 0.077000 0.000000
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11 C6 CM 0 6 1 1 -0.220900 0.000000
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122H6 H4 0 0 1 1 0.260700 0.000000
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13 O2 O 0 0 1 1 -0.588100 0.000000
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14 O4 O 0 0 1 1 -0.556300 0.000000
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15 C1* CT 0 0 1 1 0.068000 0.000000
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162H1* H2 0 0 1 1 0.180400 0.000000
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17 C2* CT 0 0 1 1 -0.085400 0.000000
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182H2* HC 0 0 1 1 0.071800 0.000000
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193H2* HC 0 0 1 1 0.071800 0.000000
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20 C3* CT 0 0 1 1 0.071300 0.000000
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212H3* H1 0 0 1 1 0.098500 0.000000
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22 O3* OH 0 0 1 1 -0.654900 0.000000
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233H3* HO 0 0 1 1 0.439600 0.000000
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24 C4* CT 0 0 1 1 0.162900 0.000000
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252H4* H1 0 0 1 1 0.117600 0.000000
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26 O4* OS 0 0 1 1 -0.369100 0.000000
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27 C5* CT 0 0 1 1 -0.006900 0.000000
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282H5* H1 0 0 1 1 0.075400 0.000000
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293H5* H1 0 0 1 1 0.075400 0.000000
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30 O5* OS 0 0 1 1 -0.495400 0.000000
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31 PA P 0 0 1 1 1.145727 0.000000
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32 O1A O2 0 0 1 1 -.721001 0.000000
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33 O2A O2 0 0 1 1 -.721001 0.000000
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34 O3A OS 0 0 1 1 -.390741 0.000000
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35 PB P 0 0 1 1 1.240313 0.000000
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36 O1B O2 0 0 1 1 -.765956 0.000000
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37 O2B O2 0 0 1 1 -.765956 0.000000
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38 O3B OS 0 0 1 1 -.769623 0.000000
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39 PG P 0 0 1 1 1.164170 0.000000
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40 O1G O2 0 0 1 1 -.907458 0.000000
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41 O2G O2 0 0 1 1 -.907458 0.000000
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42 O3G O2 0 0 1 1 -.907458 0.000000
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1 2
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1 11
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1 15
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2 3
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2 13
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3 4
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3 5
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5 6
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5 14
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6 7
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6 11
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7 8
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7 9
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7 10
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11 12
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15 16
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15 17
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15 26
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17 18
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17 19
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17 20
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20 21
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20 22
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20 24
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22 23
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24 25
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24 26
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24 27
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27 28
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27 29
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27 30
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30 31
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31 32
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31 33
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31 34
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34 35
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35 36
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35 37
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35 38
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38 39
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39 40
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39 41
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39 42
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23
src/data/amber_q/EAM.frg
Normal file
23
src/data/amber_q/EAM.frg
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@ -0,0 +1,23 @@
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# This is an automatically generated segment file
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#
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$EAM
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10
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1 C1 CT 3 0 1 1 -0.064862 0.000000
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||||
22H1 H1 0 0 1 1 0.086747 0.000000
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33H1 H1 0 0 1 1 0.086747 0.000000
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4 C2 CT 0 0 1 1 0.188179 0.000000
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||||
52H2 HP 0 0 1 1 0.044255 0.000000
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63H2 HP 0 0 1 1 0.044255 0.000000
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||||
7 N3 N3 0 0 1 1 -0.202182 0.000000
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||||
82H3 H 0 0 1 1 0.272287 0.000000
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||||
93H3 H 0 0 1 1 0.272287 0.000000
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||||
104H3 H 0 0 1 1 0.272287 0.000000
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1 2
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1 3
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1 4
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4 5
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4 6
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4 7
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7 8
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7 9
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7 10
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48
src/data/amber_q/GA1.frg
Normal file
48
src/data/amber_q/GA1.frg
Normal file
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@ -0,0 +1,48 @@
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# This is an automatically generated segment file
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#
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$GA1
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22
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1 C1 AC 3 0 1 1 -0.067884 0.000000
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2 H1 H2 0 0 1 1 0.151312 0.000000
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3 OR OS 0 0 1 1 -0.319184 0.000000
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||||
4 C2 CT 0 0 1 1 0.147069 0.000000
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||||
5 H2 H1 0 0 1 1 0.164883 0.000000
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||||
6 O2 OH 0 0 1 1 -0.636000 0.000000
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||||
7 HO2 HO 0 0 1 1 0.400609 0.000000
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8 C3 CT 0 0 1 1 0.178265 0.000000
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||||
9 H3 H1 0 0 1 1 0.055354 0.000000
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||||
10 O3 OH 0 0 1 1 -0.637433 0.000000
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||||
11 HO3 HO 0 0 1 1 0.411140 0.000000
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||||
12 C4 CT 0 0 1 1 0.026886 0.000000
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||||
13 H4 H1 0 0 1 1 0.207370 0.000000
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14 O4 OH 0 0 1 1 -0.641959 0.000000
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15 HO4 HO 0 0 1 1 0.420772 0.000000
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16 C5 CT 0 0 1 1 0.068030 0.000000
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||||
17 H5 H1 0 0 1 1 0.095612 0.000000
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||||
18 C6 CT 0 0 1 1 0.062660 0.000000
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||||
192H6 H1 0 0 1 1 0.077289 0.000000
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||||
203H6 H1 0 0 1 1 0.077289 0.000000
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21 O6 OH 0 0 1 1 -0.677054 0.000000
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22 HO6 HO 0 0 1 1 0.434974 0.000000
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1 2
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||||
1 3
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1 4
|
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3 16
|
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4 5
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4 6
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4 8
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6 7
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8 9
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8 10
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8 12
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10 11
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12 13
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12 14
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12 16
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14 15
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16 17
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16 18
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18 19
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18 20
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18 21
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21 22
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46
src/data/amber_q/GA2.frg
Normal file
46
src/data/amber_q/GA2.frg
Normal file
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@ -0,0 +1,46 @@
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# This is an automatically generated segment file
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#
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$GA2
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21
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1 C1 AC 3 0 1 1 0.099978 0.000000
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2 H1 H2 0 0 1 1 0.138270 0.000000
|
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3 OR OS 0 0 1 1 -0.406195 0.000000
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||||
4 C2 CT 0 0 1 1 0.089663 0.000000
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||||
5 H2 H1 0 0 1 1 0.135805 0.000000
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||||
6 O2 OG 4 0 1 1 -0.238542 0.000000
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||||
7 C3 CT 0 0 1 1 0.033403 0.000000
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||||
8 H3 H1 0 0 1 1 0.187600 0.000000
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||||
9 O3 OH 0 0 1 1 -0.643404 0.000000
|
||||
10 HO3 HO 0 0 1 1 0.440276 0.000000
|
||||
11 C4 CT 0 0 1 1 0.068168 0.000000
|
||||
12 H4 H1 0 0 1 1 0.135844 0.000000
|
||||
13 O4 OH 0 0 1 1 -0.642604 0.000000
|
||||
14 HO4 HO 0 0 1 1 0.411897 0.000000
|
||||
15 C5 CT 0 0 1 1 0.012908 0.000000
|
||||
16 H5 H1 0 0 1 1 0.129065 0.000000
|
||||
17 C6 CT 0 0 1 1 0.269049 0.000000
|
||||
182H6 H1 0 0 1 1 0.039234 0.000000
|
||||
193H6 H1 0 0 1 1 0.039234 0.000000
|
||||
20 O6 OH 0 0 1 1 -0.708152 0.000000
|
||||
21 HO6 HO 0 0 1 1 0.408503 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
3 15
|
||||
4 5
|
||||
4 6
|
||||
4 7
|
||||
7 8
|
||||
7 9
|
||||
7 11
|
||||
9 10
|
||||
11 12
|
||||
11 13
|
||||
11 15
|
||||
13 14
|
||||
15 16
|
||||
15 17
|
||||
17 18
|
||||
17 19
|
||||
17 20
|
||||
20 21
|
||||
64
src/data/amber_q/GA3.frg
Normal file
64
src/data/amber_q/GA3.frg
Normal file
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@ -0,0 +1,64 @@
|
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# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges are crude guestimations
|
||||
#
|
||||
$GA3
|
||||
29
|
||||
1 C1 AC 3 0 1 1 0.000000 0.000000
|
||||
2 H1 H2 0 0 1 1 0.000000 0.000000
|
||||
3 OR OS 0 0 1 1 -0.300000 0.000000
|
||||
4 C2 CT 0 0 1 1 0.020000 0.000000
|
||||
5 H2 H1 0 0 1 1 0.050000 0.000000
|
||||
6 C3 CT 0 0 1 1 0.250000 0.000000
|
||||
7 H3 H1 0 0 1 1 0.050000 0.000000
|
||||
8 O3 OG 4 0 1 1 -0.300000 0.000000
|
||||
9 C4 CT 0 0 1 1 0.250000 0.000000
|
||||
10 H4 H1 0 0 1 1 0.050000 0.000000
|
||||
11 O4 OG 5 0 1 1 -0.300000 0.000000
|
||||
12 C5 CT 0 0 1 1 0.250000 0.000000
|
||||
13 H5 H1 0 0 1 1 0.050000 0.000000
|
||||
14 C6 CT 0 0 1 1 0.200000 0.000000
|
||||
152H6 H1 0 0 1 1 0.050000 0.000000
|
||||
163H6 H1 0 0 1 1 0.050000 0.000000
|
||||
17 O6 OH 0 0 1 1 -0.490000 0.000000
|
||||
18 HO6 HO 0 0 1 1 0.190000 0.000000
|
||||
19 N N 0 0 1 1 -0.410000 0.000000
|
||||
20 HN H 0 0 1 1 0.270000 0.000000
|
||||
21 CA CT 0 0 1 1 0.020000 0.000000
|
||||
22 HA H1 0 0 1 1 0.050000 0.000000
|
||||
23 CB CT 0 0 1 1 -0.150000 0.000000
|
||||
242HB HC 0 0 1 1 0.050000 0.000000
|
||||
253HB HC 0 0 1 1 0.050000 0.000000
|
||||
264HB HC 0 0 1 1 0.050000 0.000000
|
||||
27 C C 0 1 1 1 0.800000 0.000000
|
||||
28 OC O2 0 0 1 1 -0.900000 0.000000
|
||||
29 O O2 0 0 1 1 -0.900000 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
3 12
|
||||
4 5
|
||||
4 6
|
||||
4 19
|
||||
6 7
|
||||
6 8
|
||||
6 9
|
||||
9 10
|
||||
9 11
|
||||
9 12
|
||||
12 13
|
||||
12 14
|
||||
14 15
|
||||
14 16
|
||||
14 17
|
||||
17 18
|
||||
19 20
|
||||
19 21
|
||||
21 22
|
||||
21 23
|
||||
21 27
|
||||
23 24
|
||||
23 25
|
||||
23 26
|
||||
27 28
|
||||
27 29
|
||||
46
src/data/amber_q/GAL.frg
Normal file
46
src/data/amber_q/GAL.frg
Normal file
|
|
@ -0,0 +1,46 @@
|
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# This is an automatically generated segment file
|
||||
#
|
||||
$GAL
|
||||
21
|
||||
1 C1 AC 3 0 1 1 -0.181679 0.000000
|
||||
2 H1 H2 0 0 1 1 0.235104 0.000000
|
||||
3 C2 CT 0 0 1 1 0.036346 0.000000
|
||||
4 H2 H1 0 0 1 1 0.149332 0.000000
|
||||
5 O2 OH 0 0 1 1 -0.590556 0.000000
|
||||
6 HO2 HO 0 0 1 1 0.396247 0.000000
|
||||
7 C3 CT 0 0 1 1 0.021948 0.000000
|
||||
8 H3 H1 0 0 1 1 0.115040 0.000000
|
||||
9 O3 OG 4 0 1 1 -0.113637 0.000000
|
||||
10 C4 CT 0 0 1 1 -0.012852 0.000000
|
||||
11 H4 H1 0 0 1 1 0.117350 0.000000
|
||||
12 O4 OH 0 0 1 1 -0.571279 0.000000
|
||||
13 HO4 HO 0 0 1 1 0.390331 0.000000
|
||||
14 C5 CT 0 0 1 1 0.073483 0.000000
|
||||
15 H5 H1 0 0 1 1 0.115195 0.000000
|
||||
16 OR OS 0 0 1 1 -0.218482 0.000000
|
||||
17 C6 CT 0 0 1 1 0.043377 0.000000
|
||||
182H6 H1 0 0 1 1 0.094261 0.000000
|
||||
193H6 H1 0 0 1 1 0.094261 0.000000
|
||||
20 O6 OH 0 0 1 1 -0.568221 0.000000
|
||||
21 HO6 HO 0 0 1 1 0.374431 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 16
|
||||
3 4
|
||||
3 5
|
||||
3 7
|
||||
5 6
|
||||
7 8
|
||||
7 9
|
||||
7 10
|
||||
10 11
|
||||
10 12
|
||||
10 14
|
||||
12 13
|
||||
14 15
|
||||
14 16
|
||||
14 17
|
||||
17 18
|
||||
17 19
|
||||
17 20
|
||||
20 21
|
||||
44
src/data/amber_q/GC1.frg
Normal file
44
src/data/amber_q/GC1.frg
Normal file
|
|
@ -0,0 +1,44 @@
|
|||
# This is an automatically generated segment file
|
||||
#
|
||||
$GC1
|
||||
20
|
||||
1 OR OS 0 0 1 1 -0.436730 0.000000
|
||||
2 C1 AC 3 0 1 1 0.431092 0.000000
|
||||
3 H1 H2 0 0 1 1 0.016247 0.000000
|
||||
4 C2 CT 0 0 1 1 -0.182335 0.000000
|
||||
5 H2 H1 0 0 1 1 0.149573 0.000000
|
||||
6 N2 N 4 1 1 1 -0.341393 0.000000
|
||||
7 HN H 0 0 1 1 0.236348 0.000000
|
||||
8 C3 CT 0 0 1 1 0.081645 0.000000
|
||||
9 H3 H1 0 0 1 1 0.037446 0.000000
|
||||
10 O3 OS 5 0 1 1 -0.183535 0.000000
|
||||
11 C4 CT 0 0 1 1 0.099460 0.000000
|
||||
12 H4 H1 0 0 1 1 0.152421 0.000000
|
||||
13 O4 OH 0 0 1 1 -0.675942 0.000000
|
||||
14 HO HO 0 0 1 1 0.461259 0.000000
|
||||
15 C5 CT 0 0 1 1 0.105993 0.000000
|
||||
16 H5 H1 0 0 1 1 -0.010713 0.000000
|
||||
17 C6 CT 0 0 1 1 0.149829 0.000000
|
||||
182H6 H1 0 0 1 1 0.054121 0.000000
|
||||
193H6 H1 0 0 1 1 0.054121 0.000000
|
||||
20 O6 OG 6 0 1 1 -0.198907 0.000000
|
||||
1 2
|
||||
1 15
|
||||
2 3
|
||||
2 4
|
||||
4 5
|
||||
4 6
|
||||
4 8
|
||||
6 7
|
||||
8 9
|
||||
8 10
|
||||
8 11
|
||||
11 12
|
||||
11 13
|
||||
11 15
|
||||
13 14
|
||||
15 16
|
||||
15 17
|
||||
17 18
|
||||
17 19
|
||||
17 20
|
||||
40
src/data/amber_q/GC2.frg
Normal file
40
src/data/amber_q/GC2.frg
Normal file
|
|
@ -0,0 +1,40 @@
|
|||
# This is an automatically generated segment file
|
||||
#
|
||||
$GC2
|
||||
18
|
||||
1 C1 AC 3 0 1 1 -0.132719 0.000000
|
||||
2 H1 H2 0 0 1 1 0.163584 0.000000
|
||||
3 OR OS 0 0 1 1 -0.201045 0.000000
|
||||
4 C5 CT 0 0 1 1 -0.029468 0.000000
|
||||
5 H5 H1 0 0 1 1 0.155377 0.000000
|
||||
6 C6 CT 0 0 1 1 -0.048733 0.000000
|
||||
72H6 H1 0 0 1 1 0.172392 0.000000
|
||||
83H6 H1 0 0 1 1 0.172392 0.000000
|
||||
9 O6 OG 4 0 1 1 -0.319684 0.000000
|
||||
10 C4 CT 5 0 1 1 -0.205854 0.000000
|
||||
11 H4 H1 0 0 1 1 0.232203 0.000000
|
||||
12 C3 CT 0 0 1 1 0.142364 0.000000
|
||||
13 H3 H1 0 0 1 1 0.127683 0.000000
|
||||
14 O3 OS 6 0 1 1 -0.328735 0.000000
|
||||
15 C2 CT 0 0 1 1 0.037713 0.000000
|
||||
16 H2 H1 0 0 1 1 0.186171 0.000000
|
||||
17 N2 N 7 1 1 1 -0.494259 0.000000
|
||||
18 HN H 0 0 1 1 0.370618 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 15
|
||||
3 4
|
||||
4 5
|
||||
4 6
|
||||
4 10
|
||||
6 7
|
||||
6 8
|
||||
6 9
|
||||
10 11
|
||||
10 12
|
||||
12 13
|
||||
12 14
|
||||
12 15
|
||||
15 16
|
||||
15 17
|
||||
17 18
|
||||
60
src/data/amber_q/GCN.frg
Normal file
60
src/data/amber_q/GCN.frg
Normal file
|
|
@ -0,0 +1,60 @@
|
|||
# This is an automatically generated segment file
|
||||
#
|
||||
$GCN
|
||||
28
|
||||
1 C1 AC 3 0 1 1 -0.296859 0.000000
|
||||
2 H1 H2 0 0 1 1 0.317068 0.000000
|
||||
3 OR OS 0 0 1 1 -0.314059 0.000000
|
||||
4 C2 CT 0 0 1 1 0.023708 0.000000
|
||||
5 H2 H1 0 0 1 1 0.120847 0.000000
|
||||
6 N2 N 0 1 1 1 -0.201785 0.000000
|
||||
7 HN2 H 0 0 1 1 0.235695 0.000000
|
||||
8 C7 C 0 1 1 1 0.402777 0.000000
|
||||
9 O7 O 0 0 1 1 -0.486348 0.000000
|
||||
10 C8 CT 0 0 1 1 -0.142851 0.000000
|
||||
112H8 HC 0 0 1 1 0.050584 0.000000
|
||||
123H8 HC 0 0 1 1 0.050584 0.000000
|
||||
134H8 HC 0 0 1 1 0.050584 0.000000
|
||||
14 C3 CT 0 0 1 1 -0.024602 0.000000
|
||||
15 H3 H1 0 0 1 1 0.108146 0.000000
|
||||
16 O3 OH 0 0 1 1 -0.623229 0.000000
|
||||
17 HO3 HO 0 0 1 1 0.415358 0.000000
|
||||
18 C4 CT 0 0 1 1 0.316496 0.000000
|
||||
19 H4 H1 0 0 1 1 0.059330 0.000000
|
||||
20 O4 OH 0 0 1 1 -0.621120 0.000000
|
||||
21 HO4 HO 0 0 1 1 0.415686 0.000000
|
||||
22 C5 CT 0 0 1 1 0.074395 0.000000
|
||||
23 H5 H1 0 0 1 1 0.057817 0.000000
|
||||
24 C6 CT 0 0 1 1 0.037971 0.000000
|
||||
252H6 H1 0 0 1 1 0.097941 0.000000
|
||||
263H6 H1 0 0 1 1 0.097941 0.000000
|
||||
27 O6 OH 0 0 1 1 -0.558783 0.000000
|
||||
28 HO6 HO 0 0 1 1 0.336708 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
3 22
|
||||
4 5
|
||||
4 6
|
||||
4 14
|
||||
6 7
|
||||
6 8
|
||||
8 9
|
||||
8 10
|
||||
10 11
|
||||
10 12
|
||||
10 13
|
||||
14 15
|
||||
14 16
|
||||
14 18
|
||||
16 17
|
||||
18 19
|
||||
18 20
|
||||
18 22
|
||||
20 21
|
||||
22 23
|
||||
22 24
|
||||
24 25
|
||||
24 26
|
||||
24 27
|
||||
27 28
|
||||
94
src/data/amber_q/GDP.frg
Normal file
94
src/data/amber_q/GDP.frg
Normal file
|
|
@ -0,0 +1,94 @@
|
|||
# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges are obtained from HF 6-31g*
|
||||
# followed by RESP charge fitting. Charges of equivalent
|
||||
# atoms are averaged
|
||||
#
|
||||
# GDP : Guanosine diphosphate
|
||||
#
|
||||
# Prepared by T.P.Straatsma 7/16/99
|
||||
#
|
||||
$GDP
|
||||
40
|
||||
1 PB P 0 0 1 1 1.074698 .000000
|
||||
2 O1B O2 0 0 1 1 -.925822 .000000
|
||||
3 O2B O2 0 0 1 1 -.925822 .000000
|
||||
4 O3B O2 0 0 1 1 -.925822 .000000
|
||||
5 O3A OS 0 0 1 1 -.343237 .000000
|
||||
6 PA P 0 0 1 1 1.174128 .000000
|
||||
7 O2A O2 0 0 1 1 -.855657 .000000
|
||||
8 O1A O2 0 0 1 1 -.855657 .000000
|
||||
9 O5* OS 0 0 1 1 -.499273 .000000
|
||||
10 C5* CT 0 0 1 1 .009374 .000000
|
||||
112H5* H1 0 0 1 1 .101660 .000000
|
||||
123H5* H1 0 0 1 1 .101660 .000000
|
||||
13 C4* CT 0 0 1 1 .023226 .000000
|
||||
14 H4* H1 0 0 1 1 .053000 .000000
|
||||
15 O4* OS 0 0 1 1 -.393256 .000000
|
||||
16 C3* CT 0 0 1 1 .471263 .000000
|
||||
17 H3* H1 0 0 1 1 .036811 .000000
|
||||
18 O3* OH 0 0 1 1 -.755512 .000000
|
||||
19 HO3 HO 0 0 1 1 .387701 .000000
|
||||
20 C2* CT 0 0 1 1 .149357 .000000
|
||||
21 H2* H1 0 0 1 1 .138958 .000000
|
||||
22 O2* OH 0 0 1 1 -.688406 .000000
|
||||
23 HO2 HO 0 0 1 1 .409882 .000000
|
||||
24 C1* CT 0 0 1 1 .117387 .000000
|
||||
25 H1* H2 0 0 1 1 .099402 .000000
|
||||
26 N9 N* 0 5 1 1 -.064859 .000000
|
||||
27 C8 CK 0 5 1 1 .240444 .000000
|
||||
28 H8 H5 0 0 1 1 .171277 .000000
|
||||
29 N7 NB 0 5 1 1 -.575569 .000000
|
||||
30 C5 CB 0 11 1 1 .203252 .000000
|
||||
31 C6 C 0 6 1 1 .460522 .000000
|
||||
32 O6 O 0 0 1 1 -.625150 .000000
|
||||
33 N1 NA 0 6 1 1 -.469413 .000000
|
||||
34 H1 H 0 0 1 1 .321419 .000000
|
||||
35 C2 CA 0 6 1 1 .818564 .000000
|
||||
362H2 H 0 0 1 1 .448190 .000000
|
||||
373H2 H 0 0 1 1 .448190 .000000
|
||||
38 N2 N2 0 1 1 1 -1.107937 .000000
|
||||
39 N3 NC 0 6 1 1 -.626702 .000000
|
||||
40 C4 CB 0 11 1 1 .177729 .000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
1 5
|
||||
5 6
|
||||
6 7
|
||||
6 8
|
||||
6 9
|
||||
9 10
|
||||
10 11
|
||||
10 12
|
||||
10 13
|
||||
13 14
|
||||
13 15
|
||||
13 16
|
||||
15 24
|
||||
16 17
|
||||
16 18
|
||||
16 20
|
||||
18 19
|
||||
20 21
|
||||
20 22
|
||||
20 24
|
||||
22 23
|
||||
24 25
|
||||
24 26
|
||||
26 27
|
||||
26 40
|
||||
27 28
|
||||
27 29
|
||||
29 30
|
||||
30 31
|
||||
30 40
|
||||
31 32
|
||||
31 33
|
||||
33 34
|
||||
33 35
|
||||
35 38
|
||||
35 39
|
||||
36 38
|
||||
37 38
|
||||
39 40
|
||||
44
src/data/amber_q/GL1.frg
Normal file
44
src/data/amber_q/GL1.frg
Normal file
|
|
@ -0,0 +1,44 @@
|
|||
# This is an automatically generated segment file
|
||||
#
|
||||
$GL1
|
||||
20
|
||||
1 C1 AC 3 0 1 1 -0.005309 0.000000
|
||||
2 H1 H2 0 0 1 1 0.265099 0.000000
|
||||
3 OR OS 0 0 1 1 -0.487694 0.000000
|
||||
4 C2 CT 0 0 1 1 0.121052 0.000000
|
||||
5 H2 H1 0 0 1 1 0.203257 0.000000
|
||||
6 O2 OH 0 0 1 1 -0.767877 0.000000
|
||||
7 HO2 HO 0 0 1 1 0.584113 0.000000
|
||||
8 C3 CT 0 0 1 1 -0.001486 0.000000
|
||||
9 H3 H1 0 0 1 1 0.160825 0.000000
|
||||
10 O3 OG 4 0 1 1 -0.333535 0.000000
|
||||
11 C4 CT 0 0 1 1 0.071732 0.000000
|
||||
12 H4 H1 0 0 1 1 0.107505 0.000000
|
||||
13 O4 OH 0 0 1 1 -0.571075 0.000000
|
||||
14 HO4 HO 0 0 1 1 0.450311 0.000000
|
||||
15 C5 CT 0 0 1 1 0.035653 0.000000
|
||||
16 H5 H1 0 0 1 1 0.086102 0.000000
|
||||
17 C6 CT 0 0 1 1 0.074859 0.000000
|
||||
182H6 H1 0 0 1 1 0.106383 0.000000
|
||||
193H6 H1 0 0 1 1 0.106383 0.000000
|
||||
20 O6 OG 5 0 1 1 -0.206298 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
3 15
|
||||
4 5
|
||||
4 6
|
||||
4 8
|
||||
6 7
|
||||
8 9
|
||||
8 10
|
||||
8 11
|
||||
11 12
|
||||
11 13
|
||||
11 15
|
||||
13 14
|
||||
15 16
|
||||
15 17
|
||||
17 18
|
||||
17 19
|
||||
17 20
|
||||
44
src/data/amber_q/GL2.frg
Normal file
44
src/data/amber_q/GL2.frg
Normal file
|
|
@ -0,0 +1,44 @@
|
|||
# This is an automatically generated segment file
|
||||
#
|
||||
$GL2
|
||||
20
|
||||
1 C1 AC 3 0 1 1 -0.014294 0.000000
|
||||
2 H1 H2 0 0 1 1 0.209438 0.000000
|
||||
3 OR OS 0 0 1 1 -0.343306 0.000000
|
||||
4 C2 CT 0 0 1 1 -0.035484 0.000000
|
||||
5 H2 H1 0 0 1 1 0.172160 0.000000
|
||||
6 O2 OG 4 0 1 1 -0.221659 0.000000
|
||||
7 C3 CT 0 0 1 1 0.020232 0.000000
|
||||
8 H3 H1 0 0 1 1 0.174479 0.000000
|
||||
9 O3 OH 0 0 1 1 -0.597323 0.000000
|
||||
10 HO3 HO 0 0 1 1 0.448165 0.000000
|
||||
11 C4 CT 0 0 1 1 0.018125 0.000000
|
||||
12 H4 H1 0 0 1 1 0.148347 0.000000
|
||||
13 O4 OG 5 0 1 1 -0.154442 0.000000
|
||||
14 C5 CT 0 0 1 1 0.079364 0.000000
|
||||
15 H5 H1 0 0 1 1 0.099999 0.000000
|
||||
16 C6 CT 0 0 1 1 -0.040044 0.000000
|
||||
172H6 H1 0 0 1 1 0.115179 0.000000
|
||||
183H6 H1 0 0 1 1 0.115179 0.000000
|
||||
19 O6 OH 0 0 1 1 -0.638046 0.000000
|
||||
20 HO6 HO 0 0 1 1 0.443931 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
3 14
|
||||
4 5
|
||||
4 6
|
||||
4 7
|
||||
7 8
|
||||
7 9
|
||||
7 11
|
||||
9 10
|
||||
11 12
|
||||
11 13
|
||||
11 14
|
||||
14 15
|
||||
14 16
|
||||
16 17
|
||||
16 18
|
||||
16 19
|
||||
19 20
|
||||
48
src/data/amber_q/GL3.frg
Normal file
48
src/data/amber_q/GL3.frg
Normal file
|
|
@ -0,0 +1,48 @@
|
|||
# This is an automatically generated segment file
|
||||
#
|
||||
$GL3
|
||||
22
|
||||
1 C1 AC 3 0 1 1 -0.180893 0.000000
|
||||
2 H1 H2 0 0 1 1 0.208778 0.000000
|
||||
3 C2 CT 0 0 1 1 0.125803 0.000000
|
||||
4 H2 H1 0 0 1 1 0.141710 0.000000
|
||||
5 O2 OH 0 0 1 1 -0.611123 0.000000
|
||||
6 HO2 HO 0 0 1 1 0.351163 0.000000
|
||||
7 C3 CT 0 0 1 1 0.260857 0.000000
|
||||
8 H3 H1 0 0 1 1 0.032562 0.000000
|
||||
9 O3 OH 0 0 1 1 -0.666787 0.000000
|
||||
10 HO3 HO 0 0 1 1 0.430357 0.000000
|
||||
11 C4 CT 0 0 1 1 0.082532 0.000000
|
||||
12 H4 H1 0 0 1 1 0.086780 0.000000
|
||||
13 O4 OH 0 0 1 1 -0.646332 0.000000
|
||||
14 HO4 HO 0 0 1 1 0.431530 0.000000
|
||||
15 C5 CT 0 0 1 1 0.035447 0.000000
|
||||
16 H5 H1 0 0 1 1 0.134125 0.000000
|
||||
17 OR OS 0 0 1 1 -0.235957 0.000000
|
||||
18 C6 CT 0 0 1 1 0.103632 0.000000
|
||||
192H6 H1 0 0 1 1 0.074155 0.000000
|
||||
203H6 H1 0 0 1 1 0.074155 0.000000
|
||||
21 O6 OH 0 0 1 1 -0.668207 0.000000
|
||||
22 HO6 HO 0 0 1 1 0.435713 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 17
|
||||
3 4
|
||||
3 5
|
||||
3 7
|
||||
5 6
|
||||
7 8
|
||||
7 9
|
||||
7 11
|
||||
9 10
|
||||
11 12
|
||||
11 13
|
||||
11 15
|
||||
13 14
|
||||
15 16
|
||||
15 17
|
||||
15 18
|
||||
18 19
|
||||
18 20
|
||||
18 21
|
||||
21 22
|
||||
48
src/data/amber_q/GL4.frg
Normal file
48
src/data/amber_q/GL4.frg
Normal file
|
|
@ -0,0 +1,48 @@
|
|||
# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges are crude guestimations
|
||||
#
|
||||
$GL4
|
||||
21
|
||||
1 C1 EC 3 0 1 1 0.000000 0.000000
|
||||
2 H1 H2 0 0 1 1 0.000000 0.000000
|
||||
3 OR OS 0 0 1 1 -0.300000 0.000000
|
||||
4 C2 CT 0 0 1 1 0.250000 0.000000
|
||||
5 H2 H1 0 0 1 1 0.050000 0.000000
|
||||
6 O2 OH 0 0 1 1 -0.490000 0.000000
|
||||
7 HO2 HO 0 0 1 1 0.190000 0.000000
|
||||
8 C3 CT 0 0 1 1 0.250000 0.000000
|
||||
9 H3 H1 0 0 1 1 0.050000 0.000000
|
||||
10 O3 OH 0 0 1 1 -0.490000 0.000000
|
||||
11 HO3 HO 0 0 1 1 0.190000 0.000000
|
||||
12 C4 CT 0 0 1 1 0.250000 0.000000
|
||||
13 H4 H1 0 0 1 1 0.050000 0.000000
|
||||
14 O4 OH 0 0 1 1 -0.490000 0.000000
|
||||
15 HO4 HO 0 0 1 1 0.190000 0.000000
|
||||
16 C5 CT 0 0 1 1 0.250000 0.000000
|
||||
17 H5 H1 0 0 1 1 0.050000 0.000000
|
||||
18 C6 CT 0 0 1 1 0.200000 0.000000
|
||||
192H6 H1 0 0 1 1 0.050000 0.000000
|
||||
203H6 H1 0 0 1 1 0.050000 0.000000
|
||||
21 O6 OG 4 0 1 1 -0.300000 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
3 16
|
||||
4 5
|
||||
4 6
|
||||
4 8
|
||||
6 7
|
||||
8 9
|
||||
8 10
|
||||
8 12
|
||||
10 11
|
||||
12 13
|
||||
12 14
|
||||
12 16
|
||||
14 15
|
||||
16 17
|
||||
16 18
|
||||
18 19
|
||||
18 20
|
||||
18 21
|
||||
50
src/data/amber_q/GL5.frg
Normal file
50
src/data/amber_q/GL5.frg
Normal file
|
|
@ -0,0 +1,50 @@
|
|||
# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges are crude guestimations
|
||||
#
|
||||
$GL5
|
||||
22
|
||||
1 C1 AC 3 0 1 1 0.000000 0.000000
|
||||
2 H1 H2 0 0 1 1 0.000000 0.000000
|
||||
3 OR OS 0 0 1 1 -0.300000 0.000000
|
||||
4 C2 CT 0 0 1 1 0.250000 0.000000
|
||||
5 H2 H1 0 0 1 1 0.050000 0.000000
|
||||
6 O2 OH 0 0 1 1 -0.490000 0.000000
|
||||
7 HO2 HO 0 0 1 1 0.190000 0.000000
|
||||
8 C3 CT 0 0 1 1 0.250000 0.000000
|
||||
9 H3 H1 0 0 1 1 0.050000 0.000000
|
||||
10 O3 OH 0 0 1 1 -0.490000 0.000000
|
||||
11 HO3 HO 0 0 1 1 0.190000 0.000000
|
||||
12 C4 CT 0 0 1 1 0.250000 0.000000
|
||||
13 H4 H1 0 0 1 1 0.050000 0.000000
|
||||
14 O4 OH 0 0 1 1 -0.490000 0.000000
|
||||
15 HO4 HO 0 0 1 1 0.190000 0.000000
|
||||
16 C5 CT 0 0 1 1 0.250000 0.000000
|
||||
17 H5 H1 0 0 1 1 0.050000 0.000000
|
||||
18 C6 CT 0 0 1 1 0.200000 0.000000
|
||||
192H6 H1 0 0 1 1 0.050000 0.000000
|
||||
203H6 H1 0 0 1 1 0.050000 0.000000
|
||||
21 O6 OH 0 0 1 1 -0.490000 0.000000
|
||||
22 HO6 HO 0 0 1 1 0.190000 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
3 16
|
||||
4 5
|
||||
4 6
|
||||
4 8
|
||||
6 7
|
||||
8 9
|
||||
8 10
|
||||
8 12
|
||||
10 11
|
||||
12 13
|
||||
12 14
|
||||
12 16
|
||||
14 15
|
||||
16 17
|
||||
16 18
|
||||
18 19
|
||||
18 20
|
||||
18 21
|
||||
21 22
|
||||
48
src/data/amber_q/GL6.frg
Normal file
48
src/data/amber_q/GL6.frg
Normal file
|
|
@ -0,0 +1,48 @@
|
|||
# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges are crude guestimations
|
||||
#
|
||||
$GL6
|
||||
21
|
||||
1 C1 EC 3 0 1 1 0.000000 0.000000
|
||||
2 H1 H2 0 0 1 1 0.000000 0.000000
|
||||
3 OR OS 0 0 1 1 -0.300000 0.000000
|
||||
4 C2 CT 0 0 1 1 0.250000 0.000000
|
||||
5 H2 H1 0 0 1 1 0.050000 0.000000
|
||||
6 O2 OH 0 0 1 1 -0.490000 0.000000
|
||||
7 HO2 HO 0 0 1 1 0.190000 0.000000
|
||||
8 C3 CT 0 0 1 1 0.250000 0.000000
|
||||
9 H3 H1 0 0 1 1 0.050000 0.000000
|
||||
10 O3 OH 0 0 1 1 -0.490000 0.000000
|
||||
11 HO3 HO 0 0 1 1 0.190000 0.000000
|
||||
12 C4 CT 0 0 1 1 0.250000 0.000000
|
||||
13 H4 H1 0 0 1 1 0.050000 0.000000
|
||||
14 O4 OH 0 0 1 1 -0.490000 0.000000
|
||||
15 HO4 HO 0 0 1 1 0.190000 0.000000
|
||||
16 C5 CT 0 0 1 1 0.250000 0.000000
|
||||
17 H5 H1 0 0 1 1 0.050000 0.000000
|
||||
18 C6 CT 0 0 1 1 0.200000 0.000000
|
||||
19 O6 OG 4 0 1 1 -0.300000 0.000000
|
||||
202H6 H1 0 0 1 1 0.050000 0.000000
|
||||
213H6 H1 0 0 1 1 0.050000 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
3 16
|
||||
4 5
|
||||
4 6
|
||||
4 8
|
||||
6 7
|
||||
8 9
|
||||
8 10
|
||||
8 12
|
||||
10 11
|
||||
12 13
|
||||
12 14
|
||||
12 16
|
||||
14 15
|
||||
16 17
|
||||
16 18
|
||||
18 19
|
||||
18 20
|
||||
18 21
|
||||
50
src/data/amber_q/GL7.frg
Normal file
50
src/data/amber_q/GL7.frg
Normal file
|
|
@ -0,0 +1,50 @@
|
|||
# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges are crude guestimations
|
||||
#
|
||||
$GL7
|
||||
22
|
||||
1 C1 AC 3 0 1 1 0.000000 0.000000
|
||||
2 H1 H2 0 0 1 1 0.000000 0.000000
|
||||
3 OR OS 0 0 1 1 -0.300000 0.000000
|
||||
4 C2 CT 0 0 1 1 0.250000 0.000000
|
||||
5 H2 H1 0 0 1 1 0.050000 0.000000
|
||||
6 O2 OH 0 0 1 1 -0.490000 0.000000
|
||||
7 HO2 HO 0 0 1 1 0.190000 0.000000
|
||||
8 C3 CT 0 0 1 1 0.250000 0.000000
|
||||
9 H3 H1 0 0 1 1 0.050000 0.000000
|
||||
10 O3 OH 0 0 1 1 -0.490000 0.000000
|
||||
11 HO3 HO 0 0 1 1 0.190000 0.000000
|
||||
12 C4 CT 0 0 1 1 0.250000 0.000000
|
||||
13 H4 H1 0 0 1 1 0.050000 0.000000
|
||||
14 O4 OH 0 0 1 1 -0.490000 0.000000
|
||||
15 HO4 HO 0 0 1 1 0.190000 0.000000
|
||||
16 C5 CT 0 0 1 1 0.250000 0.000000
|
||||
17 H5 H1 0 0 1 1 0.050000 0.000000
|
||||
18 C6 CT 0 0 1 1 0.200000 0.000000
|
||||
192H6 H1 0 0 1 1 0.050000 0.000000
|
||||
203H6 H1 0 0 1 1 0.050000 0.000000
|
||||
21 O6 OH 0 0 1 1 -0.490000 0.000000
|
||||
22 HO6 HO 0 0 1 1 0.190000 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
3 16
|
||||
4 5
|
||||
4 6
|
||||
4 8
|
||||
6 7
|
||||
8 9
|
||||
8 10
|
||||
8 12
|
||||
10 11
|
||||
12 13
|
||||
12 14
|
||||
12 16
|
||||
14 15
|
||||
16 17
|
||||
16 18
|
||||
18 19
|
||||
18 20
|
||||
18 21
|
||||
21 22
|
||||
104
src/data/amber_q/GNP.frg
Normal file
104
src/data/amber_q/GNP.frg
Normal file
|
|
@ -0,0 +1,104 @@
|
|||
# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges are obtained from HF 6-31g*
|
||||
# followed by RESP charge fitting. Charges of equivalent
|
||||
# atoms are averaged
|
||||
#
|
||||
# GNP : Guanosine imido triphosphate
|
||||
#
|
||||
# Prepared by T.P.Straatsma 7/16/99
|
||||
#
|
||||
$GNP
|
||||
45
|
||||
1 PG P 0 0 1 1 1.096457 .000000
|
||||
2 O1G O2 0 0 1 1 -.940148 .000000
|
||||
3 O2G O2 0 0 1 1 -.940148 .000000
|
||||
4 O3G O2 0 0 1 1 -.940148 .000000
|
||||
5 N3B N 0 0 1 1 -.769579 .000000
|
||||
6 H3B H 0 0 1 1 .315452 .000000
|
||||
7 PB P 0 0 1 1 1.243377 .000000
|
||||
8 O1B O2 0 0 1 1 -.843182 .000000
|
||||
9 O2B O2 0 0 1 1 -.843182 .000000
|
||||
10 O3A OS 0 0 1 1 -.474613 .000000
|
||||
11 PA P 0 0 1 1 1.171633 .000000
|
||||
12 O2A O2 0 0 1 1 -.843894 .000000
|
||||
13 O1A O2 0 0 1 1 -.843894 .000000
|
||||
14 O5* OS 0 0 1 1 -.451770 .000000
|
||||
15 C5* CT 0 0 1 1 .008623 .000000
|
||||
162H5* H1 0 0 1 1 .104767 .000000
|
||||
173H5* H1 0 0 1 1 .104767 .000000
|
||||
18 C4* CT 0 0 1 1 -.005814 .000000
|
||||
19 H4* H1 0 0 1 1 .061627 .000000
|
||||
20 O4* OS 0 0 1 1 -.391274 .000000
|
||||
21 C3* CT 0 0 1 1 .491472 .000000
|
||||
22 H3* H1 0 0 1 1 .024986 .000000
|
||||
23 O3* OH 0 0 1 1 -.753126 .000000
|
||||
24 HO3 HO 0 0 1 1 .385926 .000000
|
||||
25 C2* CT 0 0 1 1 .152716 .000000
|
||||
26 H2* H1 0 0 1 1 .132748 .000000
|
||||
27 O2* OH 0 0 1 1 -.686327 .000000
|
||||
28 HO2 HO 0 0 1 1 .404134 .000000
|
||||
29 C1* CT 0 0 1 1 .113955 .000000
|
||||
30 H1* H2 0 0 1 1 .100141 .000000
|
||||
31 N9 N* 0 5 1 1 -.068035 .000000
|
||||
32 C8 CK 0 5 1 1 .241741 .000000
|
||||
33 H8 H5 0 0 1 1 .173878 .000000
|
||||
34 N7 NB 0 5 1 1 -.572419 .000000
|
||||
35 C5 CB 0 11 1 1 .197931 .000000
|
||||
36 C6 C 0 6 1 1 .464446 .000000
|
||||
37 O6 O 0 0 1 1 -.629089 .000000
|
||||
38 N1 NA 0 6 1 1 -.474110 .000000
|
||||
39 H1 H 0 0 1 1 .320584 .000000
|
||||
40 C2 CA 0 6 1 1 .821048 .000000
|
||||
412H2 H 0 0 1 1 .446735 .000000
|
||||
423H2 H 0 0 1 1 .446735 .000000
|
||||
43 N2 N2 0 1 1 1 -1.110790 .000000
|
||||
44 N3 NC 0 6 1 1 -.627045 .000000
|
||||
45 C4 CB 0 11 1 1 .182708 .000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
1 5
|
||||
5 6
|
||||
5 7
|
||||
7 8
|
||||
7 9
|
||||
7 10
|
||||
10 11
|
||||
11 12
|
||||
11 13
|
||||
11 14
|
||||
14 15
|
||||
15 16
|
||||
15 17
|
||||
15 18
|
||||
18 19
|
||||
18 20
|
||||
18 21
|
||||
20 29
|
||||
21 22
|
||||
21 23
|
||||
21 25
|
||||
23 24
|
||||
25 26
|
||||
25 27
|
||||
25 29
|
||||
27 28
|
||||
29 30
|
||||
29 31
|
||||
31 32
|
||||
31 45
|
||||
32 33
|
||||
32 34
|
||||
34 35
|
||||
35 36
|
||||
35 45
|
||||
36 37
|
||||
36 38
|
||||
38 39
|
||||
38 40
|
||||
40 43
|
||||
40 44
|
||||
41 43
|
||||
42 43
|
||||
44 45
|
||||
102
src/data/amber_q/GTP.frg
Normal file
102
src/data/amber_q/GTP.frg
Normal file
|
|
@ -0,0 +1,102 @@
|
|||
# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges are obtained from HF 6-31g*
|
||||
# followed by RESP charge fitting. Charges of equivalent
|
||||
# atoms are averaged
|
||||
#
|
||||
# GTP : Guanosine triphosphate
|
||||
#
|
||||
# Prepared by T.P.Straatsma 7/16/99
|
||||
#
|
||||
$GTP
|
||||
44
|
||||
1 PG P 0 0 1 1 1.164170 .000000
|
||||
2 O1G O2 0 0 1 1 -.945487 .000000
|
||||
3 O2G O2 0 0 1 1 -.945487 .000000
|
||||
4 O3G O2 0 0 1 1 -.945487 .000000
|
||||
5 PB P 0 0 1 1 1.240313 .000000
|
||||
6 O1B O2 0 0 1 1 -.832996 .000000
|
||||
7 O2B O2 0 0 1 1 -.832996 .000000
|
||||
8 O3B OS 0 0 1 1 -.563773 .000000
|
||||
9 O3A OS 0 0 1 1 -.420057 .000000
|
||||
10 PA P 0 0 1 1 1.145727 .000000
|
||||
11 O2A O2 0 0 1 1 -.834828 .000000
|
||||
12 O1A O2 0 0 1 1 -.834828 .000000
|
||||
13 O5* OS 0 0 1 1 -.473116 .000000
|
||||
14 C5* CT 0 0 1 1 .012341 .000000
|
||||
152H5* H1 0 0 1 1 .107078 .000000
|
||||
163H5* H1 0 0 1 1 .107078 .000000
|
||||
17 C4* CT 0 0 1 1 .003260 .000000
|
||||
18 H4* H1 0 0 1 1 .058872 .000000
|
||||
19 O4* OS 0 0 1 1 -.395391 .000000
|
||||
20 C3* CT 0 0 1 1 .503736 .000000
|
||||
21 H3* H1 0 0 1 1 .024579 .000000
|
||||
22 O3* OH 0 0 1 1 -.757441 .000000
|
||||
23 HO3 HO 0 0 1 1 .386486 .000000
|
||||
24 C2* CT 0 0 1 1 .136824 .000000
|
||||
25 H2* H1 0 0 1 1 .141068 .000000
|
||||
26 O2* OH 0 0 1 1 -.687513 .000000
|
||||
27 HO2 HO 0 0 1 1 .405987 .000000
|
||||
28 C1* CT 0 0 1 1 .119399 .000000
|
||||
29 H1* H2 0 0 1 1 .098283 .000000
|
||||
30 N9 N* 0 5 1 1 -.065470 .000000
|
||||
31 C8 CK 0 5 1 1 .242292 .000000
|
||||
32 H8 H5 0 0 1 1 .173702 .000000
|
||||
33 N7 NB 0 5 1 1 -.574845 .000000
|
||||
34 C5 CB 0 11 1 1 .199400 .000000
|
||||
35 C6 C 0 6 1 1 .463943 .000000
|
||||
36 O6 O 0 0 1 1 -.629076 .000000
|
||||
37 N1 NA 0 6 1 1 -.474598 .000000
|
||||
38 H1 H 0 0 1 1 .320504 .000000
|
||||
39 C2 CA 0 6 1 1 .821481 .000000
|
||||
402H2 H 0 0 1 1 .446858 .000000
|
||||
413H2 H 0 0 1 1 .446858 .000000
|
||||
42 N2 N2 0 1 1 1 -1.111040 .000000
|
||||
43 N3 NC 0 6 1 1 -.626706 .000000
|
||||
44 C4 CB 0 11 1 1 .180896 .000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
1 8
|
||||
5 6
|
||||
5 7
|
||||
5 8
|
||||
5 9
|
||||
9 10
|
||||
10 11
|
||||
10 12
|
||||
10 13
|
||||
13 14
|
||||
14 15
|
||||
14 16
|
||||
14 17
|
||||
17 18
|
||||
17 19
|
||||
17 20
|
||||
19 28
|
||||
20 21
|
||||
20 22
|
||||
20 24
|
||||
22 23
|
||||
24 25
|
||||
24 26
|
||||
24 28
|
||||
26 27
|
||||
28 29
|
||||
28 30
|
||||
30 31
|
||||
30 44
|
||||
31 32
|
||||
31 33
|
||||
33 34
|
||||
34 35
|
||||
34 44
|
||||
35 36
|
||||
35 37
|
||||
37 38
|
||||
37 39
|
||||
39 42
|
||||
39 43
|
||||
40 42
|
||||
41 42
|
||||
43 44
|
||||
33
src/data/amber_q/HDH.frg
Normal file
33
src/data/amber_q/HDH.frg
Normal file
|
|
@ -0,0 +1,33 @@
|
|||
# This is an automatically generated segment file
|
||||
#
|
||||
$HDH
|
||||
15
|
||||
1 C1 C 3 1 1 1 0.597879 0.000000
|
||||
2 O1 O 0 0 1 1 -0.656819 0.000000
|
||||
3 C2 CT 0 0 1 1 -0.065272 0.000000
|
||||
42H2 HC 0 0 1 1 0.032636 0.000000
|
||||
53H2 HC 0 0 1 1 0.032636 0.000000
|
||||
6 C3 CT 0 0 1 1 0.378592 0.000000
|
||||
7 H3 H1 0 0 1 1 -0.030998 0.000000
|
||||
8 O3 OH 0 0 1 1 -0.686049 0.000000
|
||||
9 HO3 HO 0 0 1 1 0.397395 0.000000
|
||||
10 C4 CT 0 0 1 1 0.001626 0.000000
|
||||
112H4 HC 0 0 1 1 -0.000813 0.000000
|
||||
123H4 HC 0 0 1 1 -0.000813 0.000000
|
||||
13 C5 CT 4 0 1 1 -0.021174 0.000000
|
||||
142H5 HC 0 0 1 1 0.010587 0.000000
|
||||
153H5 HC 0 0 1 1 0.010587 0.000000
|
||||
1 2
|
||||
1 3
|
||||
3 4
|
||||
3 5
|
||||
3 6
|
||||
6 7
|
||||
6 8
|
||||
6 10
|
||||
8 9
|
||||
10 11
|
||||
10 12
|
||||
10 13
|
||||
13 14
|
||||
13 15
|
||||
31
src/data/amber_q/HDO.frg
Normal file
31
src/data/amber_q/HDO.frg
Normal file
|
|
@ -0,0 +1,31 @@
|
|||
# This is an automatically generated segment file
|
||||
#
|
||||
$HDO
|
||||
14
|
||||
1 C1 C 3 1 1 1 0.701539 0.000000
|
||||
2 O1 O 0 0 1 1 -0.605368 0.000000
|
||||
3 C2 CT 0 0 1 1 0.029289 0.000000
|
||||
42H2 HC 0 0 1 1 -0.027373 0.000000
|
||||
53H2 HC 0 0 1 1 -0.027373 0.000000
|
||||
6 C3 CT 0 0 1 1 0.003251 0.000000
|
||||
7 H3 H1 0 0 1 1 0.181199 0.000000
|
||||
8 O3 OS 4 0 1 1 -0.305123 0.000000
|
||||
9 C4 CT 0 0 1 1 -0.239938 0.000000
|
||||
102H4 HC 0 0 1 1 0.061761 0.000000
|
||||
113H4 HC 0 0 1 1 0.061761 0.000000
|
||||
12 C5 CT 5 0 1 1 0.202333 0.000000
|
||||
132H5 HC 0 0 1 1 -0.017979 0.000000
|
||||
143H5 HC 0 0 1 1 -0.017979 0.000000
|
||||
1 2
|
||||
1 3
|
||||
3 4
|
||||
3 5
|
||||
3 6
|
||||
6 7
|
||||
6 8
|
||||
6 9
|
||||
9 10
|
||||
9 11
|
||||
9 12
|
||||
12 13
|
||||
12 14
|
||||
156
src/data/amber_q/HEM.frg
Normal file
156
src/data/amber_q/HEM.frg
Normal file
|
|
@ -0,0 +1,156 @@
|
|||
$HEM
|
||||
73
|
||||
1FE FE 3 0 1 1 1.740000 0.000000
|
||||
2 N A NP 0 0 1 1 -0.840000 0.000000
|
||||
3 C1A CC 0 4 1 1 0.580000 0.000000
|
||||
4 C2A CB 0 4 1 1 -0.280000 0.000000
|
||||
5 CAA CT 0 0 1 1 -0.100000 0.000000
|
||||
62HAA HC 0 0 1 1 0.100000 0.000000
|
||||
73HAA HC 0 0 1 1 0.100000 0.000000
|
||||
8 CBA CT 0 0 1 1 -0.200000 0.000000
|
||||
92HBA HC 0 0 1 1 0.100000 0.000000
|
||||
103HBA HC 0 0 1 1 0.100000 0.000000
|
||||
11 CGA C 0 1 1 1 0.350000 0.000000
|
||||
12 O1A O2 0 0 1 1 -0.575000 0.000000
|
||||
13 O2A O2 0 0 1 1 -0.575000 0.000000
|
||||
14 C3A CB 0 4 1 1 -0.280000 0.000000
|
||||
15 CMA CT 0 0 1 1 -0.150000 0.000000
|
||||
162HMA HC 0 0 1 1 0.100000 0.000000
|
||||
173HMA HC 0 0 1 1 0.100000 0.000000
|
||||
184HMA HC 0 0 1 1 0.100000 0.000000
|
||||
19 C4A CC 0 4 1 1 0.580000 0.000000
|
||||
20 CHB CD 0 1 1 1 -0.640000 0.000000
|
||||
21 HHB HC 0 0 1 1 0.130000 0.000000
|
||||
22 C1B CC 0 4 1 1 0.580000 0.000000
|
||||
23 N B NO 0 0 1 1 -0.840000 0.000000
|
||||
24 C2B CB 0 4 1 1 -0.280000 0.000000
|
||||
25 CMB CT 0 0 1 1 -0.150000 0.000000
|
||||
262HMB HC 0 0 1 1 0.100000 0.000000
|
||||
273HMB HC 0 0 1 1 0.100000 0.000000
|
||||
284HMB HC 0 0 1 1 0.100000 0.000000
|
||||
29 C3B CB 0 4 1 1 -0.280000 0.000000
|
||||
30 CAB CY 0 0 1 1 -0.100000 0.000000
|
||||
31 HVB HC 0 0 1 1 0.130000 0.000000
|
||||
32 CBB CX 0 0 1 1 -0.200000 0.000000
|
||||
332HV2 HC 0 0 1 1 0.100000 0.000000
|
||||
343HV2 HC 0 0 1 1 0.100000 0.000000
|
||||
35 C4B CC 0 4 1 1 0.580000 0.000000
|
||||
36 CHC CD 0 1 1 1 -0.640000 0.000000
|
||||
37 HHC HC 0 0 1 1 0.130000 0.000000
|
||||
38 C1C CC 0 4 1 1 0.580000 0.000000
|
||||
39 N C NP 0 0 1 1 -0.840000 0.000000
|
||||
40 C2C CB 0 4 1 1 -0.280000 0.000000
|
||||
41 CMC CT 0 0 1 1 -0.150000 0.000000
|
||||
422HMC HC 0 0 1 1 0.100000 0.000000
|
||||
433HMC HC 0 0 1 1 0.100000 0.000000
|
||||
444HMC HC 0 0 1 1 0.100000 0.000000
|
||||
45 C3C CB 0 4 1 1 -0.280000 0.000000
|
||||
46 CAC CY 0 0 1 1 -0.100000 0.000000
|
||||
47 HVC HC 0 0 1 1 0.130000 0.000000
|
||||
48 CBC CX 0 0 1 1 -0.200000 0.000000
|
||||
492HV4 HC 0 0 1 1 0.100000 0.000000
|
||||
503HV4 HC 0 0 1 1 0.100000 0.000000
|
||||
51 C4C CC 0 4 1 1 0.580000 0.000000
|
||||
52 CHD CD 0 1 1 1 -0.640000 0.000000
|
||||
53 HHD HC 0 0 1 1 0.130000 0.000000
|
||||
54 C1D CC 0 4 1 1 0.580000 0.000000
|
||||
55 N D NO 0 0 1 1 -0.840000 0.000000
|
||||
56 C2D CB 0 4 1 1 -0.280000 0.000000
|
||||
57 CMD CT 0 0 1 1 -0.150000 0.000000
|
||||
582HMD HC 0 0 1 1 0.100000 0.000000
|
||||
593HMD HC 0 0 1 1 0.100000 0.000000
|
||||
604HMD HC 0 0 1 1 0.100000 0.000000
|
||||
61 C3D CB 0 4 1 1 -0.280000 0.000000
|
||||
62 C4D CC 0 4 1 1 0.580000 0.000000
|
||||
63 CHA CD 0 1 1 1 -0.640000 0.000000
|
||||
64 HHA HC 0 0 1 1 0.130000 0.000000
|
||||
65 CAD CT 0 0 1 1 -0.100000 0.000000
|
||||
662HAD HC 0 0 1 1 0.100000 0.000000
|
||||
673HAD HC 0 0 1 1 0.100000 0.000000
|
||||
68 CBD CT 0 0 1 1 -0.200000 0.000000
|
||||
692HBD HC 0 0 1 1 0.100000 0.000000
|
||||
703HBD HC 0 0 1 1 0.100000 0.000000
|
||||
71 CGD C 0 1 1 1 0.350000 0.000000
|
||||
72 O1D O2 0 0 1 1 -0.575000 0.000000
|
||||
73 O2D O2 0 0 1 1 -0.575000 0.000000
|
||||
1 2
|
||||
1 23
|
||||
1 39
|
||||
1 55
|
||||
2 3
|
||||
2 19
|
||||
3 4
|
||||
3 63
|
||||
4 5
|
||||
4 14
|
||||
5 6
|
||||
5 7
|
||||
5 8
|
||||
8 9
|
||||
8 10
|
||||
8 11
|
||||
11 12
|
||||
11 13
|
||||
14 15
|
||||
14 19
|
||||
15 16
|
||||
15 17
|
||||
15 18
|
||||
19 20
|
||||
20 21
|
||||
20 22
|
||||
22 23
|
||||
22 24
|
||||
23 35
|
||||
24 25
|
||||
24 29
|
||||
25 26
|
||||
25 27
|
||||
25 28
|
||||
29 30
|
||||
29 35
|
||||
30 31
|
||||
30 32
|
||||
32 33
|
||||
32 34
|
||||
35 36
|
||||
36 37
|
||||
36 38
|
||||
38 39
|
||||
38 40
|
||||
39 51
|
||||
40 41
|
||||
40 45
|
||||
41 42
|
||||
41 43
|
||||
41 44
|
||||
45 46
|
||||
45 51
|
||||
46 47
|
||||
46 48
|
||||
48 49
|
||||
48 50
|
||||
51 52
|
||||
52 53
|
||||
52 54
|
||||
54 55
|
||||
54 56
|
||||
55 62
|
||||
56 57
|
||||
56 61
|
||||
57 58
|
||||
57 59
|
||||
57 60
|
||||
61 62
|
||||
61 65
|
||||
62 63
|
||||
63 64
|
||||
65 66
|
||||
65 67
|
||||
65 68
|
||||
68 69
|
||||
68 70
|
||||
68 71
|
||||
71 72
|
||||
71 73
|
||||
|
||||
49
src/data/amber_q/HEP.frg
Normal file
49
src/data/amber_q/HEP.frg
Normal file
|
|
@ -0,0 +1,49 @@
|
|||
# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges are crude guestimations
|
||||
#
|
||||
$HEP
|
||||
22
|
||||
1 C1 CT 3 0 1 1 -0.100000 0.000000
|
||||
22H1 HC 0 0 1 1 0.050000 0.000000
|
||||
33H1 HC 0 0 1 1 0.050000 0.000000
|
||||
4 C2 CT 0 0 1 1 -0.100000 0.000000
|
||||
52H2 HC 0 0 1 1 0.050000 0.000000
|
||||
63H2 HC 0 0 1 1 0.050000 0.000000
|
||||
7 C3 CT 0 0 1 1 -0.100000 0.000000
|
||||
82H3 HC 0 0 1 1 0.050000 0.000000
|
||||
93H3 HC 0 0 1 1 0.050000 0.000000
|
||||
10 C4 CT 0 0 1 1 -0.100000 0.000000
|
||||
112H4 HC 0 0 1 1 0.050000 0.000000
|
||||
123H4 HC 0 0 1 1 0.050000 0.000000
|
||||
13 C5 CT 0 0 1 1 -0.100000 0.000000
|
||||
142H5 HC 0 0 1 1 0.050000 0.000000
|
||||
153H5 HC 0 0 1 1 0.050000 0.000000
|
||||
16 C6 CT 0 0 1 1 -0.100000 0.000000
|
||||
172H6 HC 0 0 1 1 0.050000 0.000000
|
||||
183H6 HC 0 0 1 1 0.050000 0.000000
|
||||
19 C7 CT 0 0 1 1 -0.150000 0.000000
|
||||
202H7 HC 0 0 1 1 0.050000 0.000000
|
||||
213H7 HC 0 0 1 1 0.050000 0.000000
|
||||
224H7 HC 0 0 1 1 0.050000 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
4 5
|
||||
4 6
|
||||
4 7
|
||||
7 8
|
||||
7 9
|
||||
7 10
|
||||
10 11
|
||||
10 12
|
||||
10 13
|
||||
13 14
|
||||
13 15
|
||||
13 16
|
||||
16 17
|
||||
16 18
|
||||
16 19
|
||||
19 20
|
||||
19 21
|
||||
19 22
|
||||
50
src/data/amber_q/HP1.frg
Normal file
50
src/data/amber_q/HP1.frg
Normal file
|
|
@ -0,0 +1,50 @@
|
|||
# This is an automatically generated segment file
|
||||
#
|
||||
$HP1
|
||||
23
|
||||
1 C1 AC 3 0 1 1 -0.239301 0.000000
|
||||
2 H1 H2 0 0 1 1 0.241979 0.000000
|
||||
3 OR OS 0 0 1 1 -0.415373 0.000000
|
||||
4 C2 CT 0 0 1 1 0.042475 0.000000
|
||||
5 H2 H1 0 0 1 1 0.077985 0.000000
|
||||
6 O2 OH 0 0 1 1 -0.647450 0.000000
|
||||
7 HO2 HO 0 0 1 1 0.482404 0.000000
|
||||
8 C3 CT 0 0 1 1 0.010480 0.000000
|
||||
9 H3 H1 0 0 1 1 0.111498 0.000000
|
||||
10 C4 CT 4 0 1 1 0.436393 0.000000
|
||||
11 H4 H1 0 0 1 1 0.091286 0.000000
|
||||
12 C5 CT 0 0 1 1 0.036980 0.000000
|
||||
13 H5 H1 0 0 1 1 0.127831 0.000000
|
||||
14 C6 CT 0 0 1 1 0.076400 0.000000
|
||||
15 H6 H1 0 0 1 1 0.041079 0.000000
|
||||
16 O6 OH 0 0 1 1 -0.406753 0.000000
|
||||
17 HO6 HO 0 0 1 1 0.097859 0.000000
|
||||
18 C7 CT 0 0 1 1 0.028666 0.000000
|
||||
192H7 H1 0 0 1 1 0.132550 0.000000
|
||||
203H7 H1 0 0 1 1 0.132550 0.000000
|
||||
21 O7 OH 0 0 1 1 -0.668904 0.000000
|
||||
22 HO7 HO 0 0 1 1 0.412396 0.000000
|
||||
23 O3 OG 5 0 1 1 -0.203030 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
3 12
|
||||
4 5
|
||||
4 6
|
||||
4 8
|
||||
6 7
|
||||
8 9
|
||||
8 10
|
||||
8 23
|
||||
10 11
|
||||
10 12
|
||||
12 13
|
||||
12 14
|
||||
14 15
|
||||
14 16
|
||||
14 18
|
||||
16 17
|
||||
18 19
|
||||
18 20
|
||||
18 21
|
||||
21 22
|
||||
48
src/data/amber_q/HP2.frg
Normal file
48
src/data/amber_q/HP2.frg
Normal file
|
|
@ -0,0 +1,48 @@
|
|||
# This is an automatically generated segment file
|
||||
#
|
||||
$HP2
|
||||
22
|
||||
1 C1 AC 3 0 1 1 -0.010164 0.000000
|
||||
2 H1 H2 0 0 1 1 0.240927 0.000000
|
||||
3 OR OS 0 0 1 1 -0.252805 0.000000
|
||||
4 C2 CT 0 0 1 1 -0.006072 0.000000
|
||||
5 H2 H1 0 0 1 1 0.134561 0.000000
|
||||
6 O2 OH 0 0 1 1 -0.610787 0.000000
|
||||
7 HO2 HO 0 0 1 1 0.560263 0.000000
|
||||
8 C3 CT 0 0 1 1 0.033998 0.000000
|
||||
9 H3 H1 0 0 1 1 0.234578 0.000000
|
||||
10 O3 OG 4 0 1 1 -0.082473 0.000000
|
||||
11 C4 CT 5 0 1 1 -0.836484 0.000000
|
||||
12 H4 H1 0 0 1 1 0.429570 0.000000
|
||||
13 C5 CT 0 0 1 1 -0.033855 0.000000
|
||||
14 H5 H1 0 0 1 1 0.246413 0.000000
|
||||
15 C6 CT 0 0 1 1 0.209473 0.000000
|
||||
16 H6 H1 0 0 1 1 0.201307 0.000000
|
||||
17 O6 OH 0 0 1 1 -0.639374 0.000000
|
||||
18 HO6 HO 0 0 1 1 0.424900 0.000000
|
||||
19 C7 CT 0 0 1 1 0.105186 0.000000
|
||||
202H7 H1 0 0 1 1 0.004214 0.000000
|
||||
213H7 H1 0 0 1 1 0.004214 0.000000
|
||||
22 O7 OG 6 0 1 1 -0.357590 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
3 13
|
||||
4 5
|
||||
4 6
|
||||
4 8
|
||||
6 7
|
||||
8 9
|
||||
8 10
|
||||
8 11
|
||||
11 12
|
||||
11 13
|
||||
13 14
|
||||
13 15
|
||||
15 16
|
||||
15 17
|
||||
15 19
|
||||
17 18
|
||||
19 20
|
||||
19 21
|
||||
19 22
|
||||
56
src/data/amber_q/HP3.frg
Normal file
56
src/data/amber_q/HP3.frg
Normal file
|
|
@ -0,0 +1,56 @@
|
|||
# This is an automatically generated segment file
|
||||
#
|
||||
$HP3
|
||||
26
|
||||
1 C1 AC 3 0 1 1 -0.181949 0.000000
|
||||
2 H1 H2 0 0 1 1 0.216044 0.000000
|
||||
3 OR OS 0 0 1 1 -0.229481 0.000000
|
||||
4 C2 CT 0 0 1 1 0.277637 0.000000
|
||||
5 H2 H1 0 0 1 1 0.089495 0.000000
|
||||
6 O2 OH 0 0 1 1 -0.894528 0.000000
|
||||
7 HO2 HO 0 0 1 1 0.594996 0.000000
|
||||
8 C3 CT 0 0 1 1 0.029277 0.000000
|
||||
9 H3 H1 0 0 1 1 0.136134 0.000000
|
||||
10 O3 OH 0 0 1 1 -0.774477 0.000000
|
||||
11 HO3 HO 0 0 1 1 0.501260 0.000000
|
||||
12 C4 CT 0 0 1 1 0.451101 0.000000
|
||||
13 H4 H1 0 0 1 1 0.070853 0.000000
|
||||
14 O4 OH 0 0 1 1 -0.974205 0.000000
|
||||
15 HO4 HO 0 0 1 1 0.572360 0.000000
|
||||
16 C5 CT 0 0 1 1 0.055923 0.000000
|
||||
17 H5 H1 0 0 1 1 0.029069 0.000000
|
||||
18 C6 CT 0 0 1 1 0.244883 0.000000
|
||||
19 H6 H1 0 0 1 1 0.089606 0.000000
|
||||
20 O6 OH 0 0 1 1 -0.621510 0.000000
|
||||
21 HO6 HO 0 0 1 1 0.412202 0.000000
|
||||
22 C7 CT 0 0 1 1 0.054009 0.000000
|
||||
232H7 H1 0 0 1 1 0.050176 0.000000
|
||||
243H7 H1 0 0 1 1 0.050176 0.000000
|
||||
25 O7 OH 0 0 1 1 -0.708732 0.000000
|
||||
26 HO7 HO 0 0 1 1 0.459681 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
3 16
|
||||
4 5
|
||||
4 6
|
||||
4 8
|
||||
6 7
|
||||
8 9
|
||||
8 10
|
||||
8 12
|
||||
10 11
|
||||
12 13
|
||||
12 14
|
||||
12 16
|
||||
14 15
|
||||
16 17
|
||||
16 18
|
||||
18 19
|
||||
18 20
|
||||
18 22
|
||||
20 21
|
||||
22 23
|
||||
22 24
|
||||
22 25
|
||||
25 26
|
||||
46
src/data/amber_q/HP4.frg
Normal file
46
src/data/amber_q/HP4.frg
Normal file
|
|
@ -0,0 +1,46 @@
|
|||
# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges are crude guestimations
|
||||
#
|
||||
$HP4
|
||||
20
|
||||
1 C1 AC 0 0 1 1 0.000000 0.000000
|
||||
2 O1 OG 3 0 1 1 0.000000 0.000000
|
||||
3 OR OS 0 0 1 1 -0.300000 0.000000
|
||||
4 C2 CT 4 0 1 1 -0.050000 0.000000
|
||||
5 H2 H2 0 0 1 1 0.000000 0.000000
|
||||
6 C3 CT 0 0 1 1 0.250000 0.000000
|
||||
7 H3 H1 0 0 1 1 0.050000 0.000000
|
||||
8 O3 OH 0 0 1 1 -0.490000 0.000000
|
||||
9 HO3 HO 0 0 1 1 0.190000 0.000000
|
||||
10 C4 CT 5 0 1 1 -0.050000 0.000000
|
||||
11 H4 H1 0 0 1 1 0.050000 0.000000
|
||||
12 O4 OG 6 0 1 1 -0.300000 0.000000
|
||||
13 C5 CT 0 0 1 1 0.250000 0.000000
|
||||
14 H5 H1 0 0 1 1 0.050000 0.000000
|
||||
15 C6 CT 7 0 1 1 -0.050000 0.000000
|
||||
16 H6 H1 0 0 1 1 0.050000 0.000000
|
||||
17 C7 CT 0 0 1 1 0.200000 0.000000
|
||||
182H7 H1 0 0 1 1 0.050000 0.000000
|
||||
193H7 H1 0 0 1 1 0.050000 0.000000
|
||||
20 H7 H1 0 0 1 1 0.050000 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
1 5
|
||||
3 13
|
||||
4 6
|
||||
4 7
|
||||
6 10
|
||||
6 11
|
||||
6 12
|
||||
8 9
|
||||
8 17
|
||||
10 13
|
||||
10 14
|
||||
13 15
|
||||
13 16
|
||||
15 17
|
||||
15 20
|
||||
17 18
|
||||
17 19
|
||||
64
src/data/amber_q/HP5.frg
Normal file
64
src/data/amber_q/HP5.frg
Normal file
|
|
@ -0,0 +1,64 @@
|
|||
# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges are crude guestimations
|
||||
#
|
||||
$HP5
|
||||
29
|
||||
1 C1 AC 3 0 1 1 0.000000 0.000000
|
||||
2 H1 H2 0 0 1 1 0.000000 0.000000
|
||||
3 OR OS 0 0 1 1 -0.300000 0.000000
|
||||
4 C2 CT 0 0 1 1 0.250000 0.000000
|
||||
5 H2 H1 0 0 1 1 0.050000 0.000000
|
||||
6 O2 OH 0 0 1 1 -0.490000 0.000000
|
||||
7 HO2 HO 0 0 1 1 0.190000 0.000000
|
||||
8 C3 CT 0 0 1 1 0.250000 0.000000
|
||||
9 H3 H1 0 0 1 1 0.050000 0.000000
|
||||
10 O3 OG 4 0 1 1 -0.300000 0.000000
|
||||
11 C4 CT 0 0 1 1 0.250000 0.000000
|
||||
12 H4 H1 0 0 1 1 0.050000 0.000000
|
||||
13 O4 OH 0 0 1 1 -0.490000 0.000000
|
||||
14 HO4 HO 0 0 1 1 0.190000 0.000000
|
||||
15 C5 CT 0 0 1 1 0.250000 0.000000
|
||||
16 H5 H1 0 0 1 1 0.050000 0.000000
|
||||
17 C6 CT 0 0 1 1 0.250000 0.000000
|
||||
18 H6 H1 0 0 1 1 0.050000 0.000000
|
||||
19 O6 OH 0 0 1 1 -0.490000 0.000000
|
||||
20 HO6 HO 0 0 1 1 0.190000 0.000000
|
||||
21 C7 CT 0 0 1 1 0.200000 0.000000
|
||||
222H7 H1 0 0 1 1 0.050000 0.000000
|
||||
233H7 H1 0 0 1 1 0.050000 0.000000
|
||||
24 OE OS 0 0 1 1 -0.300000 0.000000
|
||||
25 C8 C 0 1 1 1 0.640000 0.000000
|
||||
262H8 H 0 0 1 1 0.270000 0.000000
|
||||
273H8 H 0 0 1 1 0.270000 0.000000
|
||||
28 O81 O 0 0 1 1 -0.570000 0.000000
|
||||
29 N8 N 0 1 1 1 -0.610000 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
3 15
|
||||
4 5
|
||||
4 6
|
||||
4 8
|
||||
6 7
|
||||
8 9
|
||||
8 10
|
||||
8 11
|
||||
11 12
|
||||
11 13
|
||||
11 15
|
||||
13 14
|
||||
15 16
|
||||
15 17
|
||||
17 18
|
||||
17 19
|
||||
17 21
|
||||
19 20
|
||||
21 22
|
||||
21 23
|
||||
21 24
|
||||
24 25
|
||||
25 28
|
||||
25 29
|
||||
26 29
|
||||
27 29
|
||||
37
src/data/amber_q/HXO.frg
Normal file
37
src/data/amber_q/HXO.frg
Normal file
|
|
@ -0,0 +1,37 @@
|
|||
# This is an automatically generated segment file
|
||||
#
|
||||
$HXO
|
||||
17
|
||||
1 C1 C 3 1 1 1 0.576548 0.000000
|
||||
2 O1 O2 0 0 1 1 -0.716030 0.000000
|
||||
3 C2 CT 0 0 1 1 0.150222 0.000000
|
||||
42H2 HC 0 0 1 1 -0.005370 0.000000
|
||||
53H2 HC 0 0 1 1 -0.005370 0.000000
|
||||
6 C3 CT 0 0 1 1 0.002475 0.000000
|
||||
72H3 HC 0 0 1 1 -0.001237 0.000000
|
||||
83H3 HC 0 0 1 1 -0.001237 0.000000
|
||||
9 C4 CT 0 0 1 1 0.014959 0.000000
|
||||
102H4 HC 0 0 1 1 -0.007480 0.000000
|
||||
113H4 HC 0 0 1 1 -0.007480 0.000000
|
||||
12 C5 CT 0 0 1 1 0.032564 0.000000
|
||||
132H5 HC 0 0 1 1 -0.016282 0.000000
|
||||
143H5 HC 0 0 1 1 -0.016282 0.000000
|
||||
15 C6 CT 4 0 1 1 0.090772 0.000000
|
||||
162H6 HC 0 0 1 1 -0.045386 0.000000
|
||||
173H6 HC 0 0 1 1 -0.045386 0.000000
|
||||
1 2
|
||||
1 3
|
||||
3 4
|
||||
3 5
|
||||
3 6
|
||||
6 7
|
||||
6 8
|
||||
6 9
|
||||
9 10
|
||||
9 11
|
||||
9 12
|
||||
12 13
|
||||
12 14
|
||||
12 15
|
||||
15 16
|
||||
15 17
|
||||
15
src/data/amber_q/IPS.frg
Normal file
15
src/data/amber_q/IPS.frg
Normal file
|
|
@ -0,0 +1,15 @@
|
|||
# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges are crude guestimations
|
||||
#
|
||||
$IPS
|
||||
5
|
||||
1 P P 0 0 1 1 0.000000 0.000000
|
||||
2 O1 O2 0 0 1 1 -0.500000 0.000000
|
||||
3 O2 O2 0 0 1 1 -0.500000 0.000000
|
||||
4 O3 O2 0 0 1 1 -0.500000 0.000000
|
||||
5 O4 O2 0 0 1 1 -0.500000 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
1 5
|
||||
56
src/data/amber_q/KD1.frg
Normal file
56
src/data/amber_q/KD1.frg
Normal file
|
|
@ -0,0 +1,56 @@
|
|||
# This is an automatically generated segment file
|
||||
#
|
||||
$KD1
|
||||
26
|
||||
1 C1 C 0 1 1 1 0.518979 0.000000
|
||||
2 O1 O 0 0 1 1 -0.508304 0.000000
|
||||
3 O OH 0 0 1 1 -0.279281 0.000000
|
||||
4 HO HO 0 0 1 1 0.360363 0.000000
|
||||
5 OR OS 0 0 1 1 -0.294817 0.000000
|
||||
6 C2 AC 3 0 1 1 0.036168 0.000000
|
||||
7 C3 CT 0 0 1 1 -0.154673 0.000000
|
||||
82H3 HC 0 0 1 1 0.125934 0.000000
|
||||
93H3 HC 0 0 1 1 0.125934 0.000000
|
||||
10 C4 CT 0 0 1 1 -0.065200 0.000000
|
||||
11 H4 H1 0 0 1 1 0.193700 0.000000
|
||||
12 C5 CT 0 0 1 1 0.020912 0.000000
|
||||
13 H5 H1 0 0 1 1 0.171043 0.000000
|
||||
14 C6 CT 0 0 1 1 -0.006439 0.000000
|
||||
15 H6 H1 0 0 1 1 0.128707 0.000000
|
||||
16 C7 CT 0 0 1 1 0.204488 0.000000
|
||||
17 H7 H1 0 0 1 1 0.150785 0.000000
|
||||
18 O7 OH 0 0 1 1 -0.696350 0.000000
|
||||
19 HO7 HO 0 0 1 1 0.472670 0.000000
|
||||
20 C8 CT 0 0 1 1 0.006360 0.000000
|
||||
212H8 H1 0 0 1 1 0.092572 0.000000
|
||||
223H8 H1 0 0 1 1 0.092572 0.000000
|
||||
23 O8 OH 0 0 1 1 -0.659409 0.000000
|
||||
24 HO8 HO 0 0 1 1 0.385334 0.000000
|
||||
25 O4 OG 4 0 1 1 -0.267058 0.000000
|
||||
26 O5 OG 5 0 1 1 -0.154990 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 6
|
||||
3 4
|
||||
5 6
|
||||
5 14
|
||||
6 7
|
||||
7 8
|
||||
7 9
|
||||
7 10
|
||||
10 11
|
||||
10 12
|
||||
10 25
|
||||
12 13
|
||||
12 14
|
||||
12 26
|
||||
14 15
|
||||
14 16
|
||||
16 17
|
||||
16 18
|
||||
16 20
|
||||
18 19
|
||||
20 21
|
||||
20 22
|
||||
20 23
|
||||
23 24
|
||||
58
src/data/amber_q/KD2.frg
Normal file
58
src/data/amber_q/KD2.frg
Normal file
|
|
@ -0,0 +1,58 @@
|
|||
# This is an automatically generated segment file
|
||||
#
|
||||
$KD2
|
||||
27
|
||||
1 C1 C 0 1 1 1 0.547862 0.000000
|
||||
2 O1 O 0 0 1 1 -0.540830 0.000000
|
||||
3 O OH 0 0 1 1 -0.269611 0.000000
|
||||
4 HO HO 0 0 1 1 0.336841 0.000000
|
||||
5 OR OS 0 0 1 1 -0.338267 0.000000
|
||||
6 C2 CT 3 0 1 1 0.224276 0.000000
|
||||
7 C3 CT 0 0 1 1 -0.099141 0.000000
|
||||
82H3 HC 0 0 1 1 0.092366 0.000000
|
||||
93H3 HC 0 0 1 1 0.092366 0.000000
|
||||
10 C4 CT 0 0 1 1 -0.010965 0.000000
|
||||
11 H4 H1 0 0 1 1 0.109685 0.000000
|
||||
12 C5 CT 0 0 1 1 0.055712 0.000000
|
||||
13 H5 H1 0 0 1 1 -0.152967 0.000000
|
||||
14 O5 OH 0 0 1 1 -0.463618 0.000000
|
||||
15 HO5 HO 0 0 1 1 0.366899 0.000000
|
||||
16 C6 CT 0 0 1 1 -0.055565 0.000000
|
||||
17 H6 H1 0 0 1 1 0.278002 0.000000
|
||||
18 C7 CT 0 0 1 1 0.091959 0.000000
|
||||
19 H7 H1 0 0 1 1 0.178914 0.000000
|
||||
20 O7 OH 0 0 1 1 -1.022990 0.000000
|
||||
21 HO7 HO 0 0 1 1 0.766683 0.000000
|
||||
22 C8 CT 0 0 1 1 0.048311 0.000000
|
||||
232H8 H1 0 0 1 1 0.029467 0.000000
|
||||
243H8 H1 0 0 1 1 0.029467 0.000000
|
||||
25 O8 OH 0 0 1 1 -0.413185 0.000000
|
||||
26 HO8 HO 0 0 1 1 0.337109 0.000000
|
||||
27 O4 OG 4 0 1 1 -0.218780 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 6
|
||||
3 4
|
||||
5 6
|
||||
5 16
|
||||
6 7
|
||||
7 8
|
||||
7 9
|
||||
7 10
|
||||
10 11
|
||||
10 12
|
||||
10 27
|
||||
12 13
|
||||
12 14
|
||||
12 16
|
||||
14 15
|
||||
16 17
|
||||
16 18
|
||||
18 19
|
||||
18 20
|
||||
18 22
|
||||
20 21
|
||||
22 23
|
||||
22 24
|
||||
22 25
|
||||
25 26
|
||||
58
src/data/amber_q/KD3.frg
Normal file
58
src/data/amber_q/KD3.frg
Normal file
|
|
@ -0,0 +1,58 @@
|
|||
# This is an automatically generated segment file
|
||||
#
|
||||
$KD3
|
||||
27
|
||||
1 C1 C 0 1 1 1 1.044383 0.000000
|
||||
2 O1A O2 0 0 1 1 -0.935696 0.000000
|
||||
3 O1B O2 0 0 1 1 -0.935696 0.000000
|
||||
4 OR OS 0 0 1 1 -0.169597 0.000000
|
||||
5 C2 AC 3 0 1 1 0.172224 0.000000
|
||||
6 C3 CT 0 0 1 1 -0.256355 0.000000
|
||||
72H3 HC 0 0 1 1 0.125604 0.000000
|
||||
83H3 HC 0 0 1 1 0.125604 0.000000
|
||||
9 C4 CT 0 0 1 1 0.121398 0.000000
|
||||
10 H4 H1 0 0 1 1 0.084283 0.000000
|
||||
11 O4 OH 0 0 1 1 -0.642891 0.000000
|
||||
12 HO4 HO 0 0 1 1 0.436456 0.000000
|
||||
13 C5 CT 0 0 1 1 0.091253 0.000000
|
||||
14 H5 H1 0 0 1 1 -0.134499 0.000000
|
||||
15 O5 OH 0 0 1 1 -0.594336 0.000000
|
||||
16 HO5 HO 0 0 1 1 0.472890 0.000000
|
||||
17 C6 CT 0 0 1 1 -0.183187 0.000000
|
||||
18 H6 H1 0 0 1 1 0.123957 0.000000
|
||||
19 C7 CT 0 0 1 1 0.086963 0.000000
|
||||
20 H7 H1 0 0 1 1 0.184972 0.000000
|
||||
21 O7 OH 0 0 1 1 -0.332596 0.000000
|
||||
22 HO7 HO 0 0 1 1 0.099128 0.000000
|
||||
23 C8 CT 0 0 1 1 0.141777 0.000000
|
||||
242H8 H1 0 0 1 1 0.052594 0.000000
|
||||
253H8 H1 0 0 1 1 0.052594 0.000000
|
||||
26 O8 OH 0 0 1 1 -0.603639 0.000000
|
||||
27 HO8 HO 0 0 1 1 0.372412 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 5
|
||||
4 5
|
||||
4 17
|
||||
5 6
|
||||
6 7
|
||||
6 8
|
||||
6 9
|
||||
9 10
|
||||
9 11
|
||||
9 13
|
||||
11 12
|
||||
13 14
|
||||
13 15
|
||||
13 17
|
||||
15 16
|
||||
17 18
|
||||
17 19
|
||||
19 20
|
||||
19 21
|
||||
19 23
|
||||
21 22
|
||||
23 24
|
||||
23 25
|
||||
23 26
|
||||
26 27
|
||||
54
src/data/amber_q/KD4.frg
Normal file
54
src/data/amber_q/KD4.frg
Normal file
|
|
@ -0,0 +1,54 @@
|
|||
# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges are crude guestimations
|
||||
#
|
||||
$KD4
|
||||
24
|
||||
1 C1 C 0 1 1 1 0.800000 0.000000
|
||||
2 O1 O2 0 0 1 1 -0.900000 0.000000
|
||||
3 O O2 0 0 1 1 -0.900000 0.000000
|
||||
4 OR OS 0 0 1 1 -0.300000 0.000000
|
||||
5 C2 AC 3 0 1 1 0.000000 0.000000
|
||||
6 C3 CT 0 0 1 1 -0.100000 0.000000
|
||||
72H3 HC 0 0 1 1 0.050000 0.000000
|
||||
83H3 HC 0 0 1 1 0.050000 0.000000
|
||||
9 C4 CT 0 0 1 1 0.250000 0.000000
|
||||
10 H4 H1 0 0 1 1 0.050000 0.000000
|
||||
11 O4 OG 4 0 1 1 -0.300000 0.000000
|
||||
12 C5 CT 5 0 1 1 -0.050000 0.000000
|
||||
13 H5 H1 0 0 1 1 0.050000 0.000000
|
||||
14 C6 CT 0 0 1 1 0.250000 0.000000
|
||||
15 H6 H1 0 0 1 1 0.050000 0.000000
|
||||
16 C7 CT 0 0 1 1 0.250000 0.000000
|
||||
17 H7 H1 0 0 1 1 0.050000 0.000000
|
||||
18 O7 OH 0 0 1 1 -0.490000 0.000000
|
||||
19 HO7 HO 0 0 1 1 0.190000 0.000000
|
||||
20 C8 CT 0 0 1 1 0.200000 0.000000
|
||||
212H8 H1 0 0 1 1 0.050000 0.000000
|
||||
223H8 H1 0 0 1 1 0.050000 0.000000
|
||||
23 O8 OH 0 0 1 1 -0.490000 0.000000
|
||||
24 HO8 HO 0 0 1 1 0.190000 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 5
|
||||
4 5
|
||||
4 14
|
||||
5 6
|
||||
6 7
|
||||
6 8
|
||||
6 9
|
||||
9 10
|
||||
9 11
|
||||
9 12
|
||||
12 13
|
||||
12 14
|
||||
14 15
|
||||
14 16
|
||||
16 17
|
||||
16 18
|
||||
16 20
|
||||
18 19
|
||||
20 21
|
||||
20 22
|
||||
20 23
|
||||
23 24
|
||||
60
src/data/amber_q/KD5.frg
Normal file
60
src/data/amber_q/KD5.frg
Normal file
|
|
@ -0,0 +1,60 @@
|
|||
# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges are crude guestimations
|
||||
#
|
||||
$KD5
|
||||
27
|
||||
1 C1 C 0 1 1 1 0.800000 0.000000
|
||||
2 O1 O2 0 0 1 1 -0.900000 0.000000
|
||||
3 O O2 0 0 1 1 -0.900000 0.000000
|
||||
4 OR OS 0 0 1 1 -0.300000 0.000000
|
||||
5 C2 AC 3 0 1 1 0.000000 0.000000
|
||||
6 C3 CT 0 0 1 1 -0.100000 0.000000
|
||||
72H3 HC 0 0 1 1 0.050000 0.000000
|
||||
83H3 HC 0 0 1 1 0.050000 0.000000
|
||||
9 C4 CT 0 0 1 1 0.250000 0.000000
|
||||
10 H4 H1 0 0 1 1 0.050000 0.000000
|
||||
11 O4 OH 0 0 1 1 -0.490000 0.000000
|
||||
12 HO4 HO 0 0 1 1 0.190000 0.000000
|
||||
13 C5 CT 0 0 1 1 0.250000 0.000000
|
||||
14 H5 H1 0 0 1 1 0.050000 0.000000
|
||||
15 O5 OH 0 0 1 1 -0.490000 0.000000
|
||||
16 HO5 HO 0 0 1 1 0.190000 0.000000
|
||||
17 C6 CT 0 0 1 1 0.250000 0.000000
|
||||
18 H6 H1 0 0 1 1 0.050000 0.000000
|
||||
19 C7 CT 0 0 1 1 0.250000 0.000000
|
||||
20 H7 H1 0 0 1 1 0.050000 0.000000
|
||||
21 O7 OH 0 0 1 1 -0.490000 0.000000
|
||||
22 HO7 HO 0 0 1 1 0.190000 0.000000
|
||||
23 C8 CT 0 0 1 1 0.200000 0.000000
|
||||
242H8 H1 0 0 1 1 0.050000 0.000000
|
||||
253H8 H1 0 0 1 1 0.050000 0.000000
|
||||
26 O8 OH 0 0 1 1 -0.490000 0.000000
|
||||
27 HO8 HO 0 0 1 1 0.190000 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 5
|
||||
4 5
|
||||
4 17
|
||||
5 6
|
||||
6 7
|
||||
6 8
|
||||
6 9
|
||||
9 10
|
||||
9 11
|
||||
9 13
|
||||
11 12
|
||||
13 14
|
||||
13 15
|
||||
13 17
|
||||
15 16
|
||||
17 18
|
||||
17 19
|
||||
19 20
|
||||
19 21
|
||||
19 23
|
||||
21 22
|
||||
23 24
|
||||
23 25
|
||||
23 26
|
||||
26 27
|
||||
44
src/data/amber_q/MAN.frg
Normal file
44
src/data/amber_q/MAN.frg
Normal file
|
|
@ -0,0 +1,44 @@
|
|||
# This is an automatically generated segment file
|
||||
#
|
||||
$MAN
|
||||
20
|
||||
1 C1 AC 3 0 1 1 -0.162607 0.000000
|
||||
2 H1 H2 0 0 1 1 0.182851 0.000000
|
||||
3 C2 CT 0 0 1 1 -0.080535 0.000000
|
||||
4 H2 H1 0 0 1 1 0.173175 0.000000
|
||||
5 O2 OG 4 0 1 1 -0.079068 0.000000
|
||||
6 C3 CT 0 0 1 1 0.020952 0.000000
|
||||
7 H3 H1 0 0 1 1 0.156462 0.000000
|
||||
8 C4 CT 0 0 1 1 0.277312 0.000000
|
||||
9 H4 H1 0 0 1 1 0.055141 0.000000
|
||||
10 O4 OH 0 0 1 1 -0.666790 0.000000
|
||||
11 HO4 HO 0 0 1 1 0.440190 0.000000
|
||||
12 C5 CT 0 0 1 1 -0.000761 0.000000
|
||||
13 H5 H1 0 0 1 1 0.105583 0.000000
|
||||
14 OR OS 0 0 1 1 -0.246681 0.000000
|
||||
15 C6 CT 0 0 1 1 0.090569 0.000000
|
||||
162H6 H1 0 0 1 1 0.071777 0.000000
|
||||
173H6 H1 0 0 1 1 0.071777 0.000000
|
||||
18 O6 OH 0 0 1 1 -0.573637 0.000000
|
||||
19 HO6 HO 0 0 1 1 0.359359 0.000000
|
||||
20 O3 OG 5 0 1 1 -0.195069 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 14
|
||||
3 4
|
||||
3 5
|
||||
3 6
|
||||
6 7
|
||||
6 8
|
||||
6 20
|
||||
8 9
|
||||
8 10
|
||||
8 12
|
||||
10 11
|
||||
12 13
|
||||
12 14
|
||||
12 15
|
||||
15 16
|
||||
15 17
|
||||
15 18
|
||||
18 19
|
||||
15
src/data/amber_q/NH4.frg
Normal file
15
src/data/amber_q/NH4.frg
Normal file
|
|
@ -0,0 +1,15 @@
|
|||
# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges are crude guestimations
|
||||
#
|
||||
$NH4
|
||||
5
|
||||
1 N N 0 0 1 1 -0.200000 0.000000
|
||||
22H H 0 0 1 1 0.300000 0.000000
|
||||
33H H 0 0 1 1 0.300000 0.000000
|
||||
44H H 0 0 1 1 0.300000 0.000000
|
||||
55H H 0 0 1 1 0.300000 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
1 5
|
||||
5
src/data/amber_q/Na.sgm
Normal file
5
src/data/amber_q/Na.sgm
Normal file
|
|
@ -0,0 +1,5 @@
|
|||
# This is an automatically generated segment file
|
||||
#
|
||||
1 0 0 0 0
|
||||
1Na Na Na Na 1 1 0 0
|
||||
1.000000 0.000000 1.000000 0.000000 1.000000 0.000000
|
||||
37
src/data/amber_q/PET.frg
Normal file
37
src/data/amber_q/PET.frg
Normal file
|
|
@ -0,0 +1,37 @@
|
|||
# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges are crude guestimations
|
||||
#
|
||||
$PET
|
||||
16
|
||||
1 C1 CT 3 0 1 1 -0.100000 0.000000
|
||||
22H1 HC 0 0 1 1 0.050000 0.000000
|
||||
33H1 HC 0 0 1 1 0.050000 0.000000
|
||||
4 C2 CT 0 0 1 1 -0.100000 0.000000
|
||||
52H2 HC 0 0 1 1 0.050000 0.000000
|
||||
63H2 HC 0 0 1 1 0.050000 0.000000
|
||||
7 C3 CT 0 0 1 1 -0.100000 0.000000
|
||||
82H3 HC 0 0 1 1 0.050000 0.000000
|
||||
93H3 HC 0 0 1 1 0.050000 0.000000
|
||||
10 C4 CT 0 0 1 1 -0.100000 0.000000
|
||||
112H4 HC 0 0 1 1 0.050000 0.000000
|
||||
123H4 HC 0 0 1 1 0.050000 0.000000
|
||||
13 C5 CT 0 0 1 1 -0.150000 0.000000
|
||||
142H5 HC 0 0 1 1 0.050000 0.000000
|
||||
153H5 HC 0 0 1 1 0.050000 0.000000
|
||||
164H5 HC 0 0 1 1 0.050000 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
4 5
|
||||
4 6
|
||||
4 7
|
||||
7 8
|
||||
7 9
|
||||
7 10
|
||||
10 11
|
||||
10 12
|
||||
10 13
|
||||
13 14
|
||||
13 15
|
||||
13 16
|
||||
33
src/data/amber_q/PNT.frg
Normal file
33
src/data/amber_q/PNT.frg
Normal file
|
|
@ -0,0 +1,33 @@
|
|||
# This is an automatically generated segment file
|
||||
#
|
||||
$PNT
|
||||
15
|
||||
1 C1 CT 3 0 1 1 0.033906 0.000000
|
||||
22H1 HC 0 0 1 1 -0.016953 0.000000
|
||||
33H1 HC 0 0 1 1 -0.016953 0.000000
|
||||
4 C2 CT 0 0 1 1 0.004668 0.000000
|
||||
52H2 HC 0 0 1 1 -0.002334 0.000000
|
||||
63H2 HC 0 0 1 1 -0.002334 0.000000
|
||||
7 C3 CT 0 0 1 1 0.013981 0.000000
|
||||
82H3 HC 0 0 1 1 -0.006990 0.000000
|
||||
93H3 HC 0 0 1 1 -0.006990 0.000000
|
||||
10 C4 CT 0 0 1 1 0.012201 0.000000
|
||||
112H4 HC 0 0 1 1 -0.006101 0.000000
|
||||
123H4 HC 0 0 1 1 -0.006101 0.000000
|
||||
13 C5 CT 4 0 1 1 0.017278 0.000000
|
||||
142H5 HC 0 0 1 1 -0.008639 0.000000
|
||||
153H5 HC 0 0 1 1 -0.008639 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
4 5
|
||||
4 6
|
||||
4 7
|
||||
7 8
|
||||
7 9
|
||||
7 10
|
||||
10 11
|
||||
10 12
|
||||
10 13
|
||||
13 14
|
||||
13 15
|
||||
13
src/data/amber_q/PO4.frg
Normal file
13
src/data/amber_q/PO4.frg
Normal file
|
|
@ -0,0 +1,13 @@
|
|||
# This is an automatically generated segment file
|
||||
#
|
||||
$PO4
|
||||
5
|
||||
1 OP1 OS 3 0 1 1 -0.139474 0.000000
|
||||
2 P P 0 0 1 1 0.938933 0.000000
|
||||
3 OP2 O2 0 0 1 1 -0.933153 0.000000
|
||||
4 OP3 O2 0 0 1 1 -0.933153 0.000000
|
||||
5 OP4 O2 0 0 1 1 -0.933153 0.000000
|
||||
1 2
|
||||
2 3
|
||||
2 4
|
||||
2 5
|
||||
21
src/data/amber_q/PPO.frg
Normal file
21
src/data/amber_q/PPO.frg
Normal file
|
|
@ -0,0 +1,21 @@
|
|||
# This is an automatically generated segment file
|
||||
#
|
||||
$PPO
|
||||
9
|
||||
1 O11 OS 3 0 1 1 -0.429501 0.000000
|
||||
2 P1 P 0 0 1 1 0.311885 0.000000
|
||||
3 O12 O2 0 0 1 1 -0.490521 0.000000
|
||||
4 O13 O2 0 0 1 1 -0.490521 0.000000
|
||||
5 O14 OS 0 0 1 1 -0.118311 0.000000
|
||||
6 P2 P 0 0 1 1 1.139199 0.000000
|
||||
7 O21 O2 0 0 1 1 -0.755746 0.000000
|
||||
8 O22 O2 0 0 1 1 -0.755746 0.000000
|
||||
9 O23 OS 4 0 1 1 -0.410738 0.000000
|
||||
1 2
|
||||
2 3
|
||||
2 4
|
||||
2 5
|
||||
5 6
|
||||
6 7
|
||||
6 8
|
||||
6 9
|
||||
46
src/data/amber_q/RH2.frg
Normal file
46
src/data/amber_q/RH2.frg
Normal file
|
|
@ -0,0 +1,46 @@
|
|||
# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges are crude guestimations
|
||||
#
|
||||
$RH2
|
||||
20
|
||||
1 C1 AC 3 0 1 1 0.000000 0.000000
|
||||
2 H1 H2 0 0 1 1 0.000000 0.000000
|
||||
3 OR OS 0 0 1 1 -0.300000 0.000000
|
||||
4 C2 CT 0 0 1 1 0.250000 0.000000
|
||||
5 H2 H1 0 0 1 1 0.050000 0.000000
|
||||
6 O2 OG 4 0 1 1 -0.300000 0.000000
|
||||
7 C3 CT 0 0 1 1 0.250000 0.000000
|
||||
8 H3 H1 0 0 1 1 0.050000 0.000000
|
||||
9 O3 OH 0 0 1 1 -0.490000 0.000000
|
||||
10 HO3 HO 0 0 1 1 0.190000 0.000000
|
||||
11 C4 CT 0 0 1 1 0.250000 0.000000
|
||||
12 H4 H1 0 0 1 1 0.050000 0.000000
|
||||
13 O4 OH 0 0 1 1 -0.490000 0.000000
|
||||
14 HO4 HO 0 0 1 1 0.190000 0.000000
|
||||
15 C5 CT 0 0 1 1 0.250000 0.000000
|
||||
16 H5 H1 0 0 1 1 0.050000 0.000000
|
||||
17 C6 CT 0 0 1 1 -0.150000 0.000000
|
||||
182H6 HC 0 0 1 1 0.050000 0.000000
|
||||
193H6 HC 0 0 1 1 0.050000 0.000000
|
||||
204H6 HC 0 0 1 1 0.050000 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
3 15
|
||||
4 5
|
||||
4 6
|
||||
4 7
|
||||
7 8
|
||||
7 9
|
||||
7 11
|
||||
9 10
|
||||
11 12
|
||||
11 13
|
||||
11 15
|
||||
13 14
|
||||
15 16
|
||||
15 17
|
||||
17 18
|
||||
17 19
|
||||
17 20
|
||||
44
src/data/amber_q/RHA.frg
Normal file
44
src/data/amber_q/RHA.frg
Normal file
|
|
@ -0,0 +1,44 @@
|
|||
# This is an automatically generated segment file
|
||||
#
|
||||
$RHA
|
||||
20
|
||||
1 C1 AC 3 0 1 1 -0.362918 0.000000
|
||||
2 H1 H2 0 0 1 1 0.338065 0.000000
|
||||
3 C2 CT 0 0 1 1 0.081671 0.000000
|
||||
4 H2 H1 0 0 1 1 0.117337 0.000000
|
||||
5 O2 OH 0 0 1 1 -0.580083 0.000000
|
||||
6 HO2 HO 0 0 1 1 0.420095 0.000000
|
||||
7 C3 CT 0 0 1 1 0.055135 0.000000
|
||||
8 H3 H1 0 0 1 1 0.089139 0.000000
|
||||
9 O3 OH 0 0 1 1 -0.613470 0.000000
|
||||
10 HO3 HO 0 0 1 1 0.429006 0.000000
|
||||
11 C4 CT 0 0 1 1 0.090177 0.000000
|
||||
12 H4 H1 0 0 1 1 0.199352 0.000000
|
||||
13 O4 OG 4 0 1 1 -0.206307 0.000000
|
||||
14 C5 CT 0 0 1 1 0.091230 0.000000
|
||||
15 H5 H1 0 0 1 1 0.074855 0.000000
|
||||
16 OR OS 0 0 1 1 -0.233814 0.000000
|
||||
17 C6 CT 0 0 1 1 -0.204654 0.000000
|
||||
182H6 HC 0 0 1 1 0.071728 0.000000
|
||||
193H6 HC 0 0 1 1 0.071728 0.000000
|
||||
204H6 HC 0 0 1 1 0.071728 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 16
|
||||
3 4
|
||||
3 5
|
||||
3 7
|
||||
5 6
|
||||
7 8
|
||||
7 9
|
||||
7 11
|
||||
9 10
|
||||
11 12
|
||||
11 13
|
||||
11 14
|
||||
14 15
|
||||
14 16
|
||||
14 17
|
||||
17 18
|
||||
17 19
|
||||
17 20
|
||||
15
src/data/amber_q/SO4.frg
Normal file
15
src/data/amber_q/SO4.frg
Normal file
|
|
@ -0,0 +1,15 @@
|
|||
# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges are crude guestimations
|
||||
#
|
||||
$SO4
|
||||
5
|
||||
1 S S 0 0 1 1 0.000000 0.000000
|
||||
2 O1 O2 0 0 1 1 -0.500000 0.000000
|
||||
3 O2 O2 0 0 1 1 -0.500000 0.000000
|
||||
4 O3 O2 0 0 1 1 -0.500000 0.000000
|
||||
5 O4 O2 0 0 1 1 -0.500000 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
1 5
|
||||
137
src/data/amber_q/amber.par
Normal file
137
src/data/amber_q/amber.par
Normal file
|
|
@ -0,0 +1,137 @@
|
|||
This is the AMBER96 user defined parameter file for NWChem 3.2 and ARGOS 7.0
|
||||
Electrostatic 1-4 scaling factor 0.833333
|
||||
Relative dielectric constant 1.000000
|
||||
Parameters epsilon R*
|
||||
Atoms
|
||||
Ne 20.17900 3.16779E-01 1.55006E-01 1 1111111111
|
||||
10 1.58389E-01 1.55006E-01 TPS000106 JCP 85, 6720-6727 (1986)
|
||||
Li 6.94000 6.18572E-02 1.44006E-01 1 1111111111
|
||||
3 3.09286E-02 1.44006E-01
|
||||
Na 22.98977 6.18572E-02 1.44006E-01 1 1111111111
|
||||
11 3.09286E-02 1.44006E-01 TPS 890621
|
||||
Mg 24.30500 4.30952E-02 1.36000E-01 1 1111111111
|
||||
12 2.15476E-02 1.36000E-01 TPS000106 JCC 12, 1125-1128 (1991)
|
||||
K 39.10000 1.37235E-03 2.65800E-01 1 1111111111
|
||||
19 6.86175E-04 2.65800E-01
|
||||
Ca 40.08000 3.78520E-02 1.74000E-01 1 1111111111
|
||||
20 1.89260E-02 1.74000E-01 TPS000106 JCC 12, 1125-1128 (1991)
|
||||
Rb 85.47000 7.11278E-04 2.95600E-01 1 1111111111
|
||||
37 3.55639E-04 2.95600E-01
|
||||
Sr 87.62000 2.70286E-01 1.92000E-01 1 1111111111
|
||||
38 1.35143E-01 1.92000E-01 TPS000106 JCC 12, 1125-1128 (1991)
|
||||
Cs 132.91000 3.37229E-04 3.39500E-01 1 1111111111
|
||||
55 1.68614E-04 3.39500E-01
|
||||
Cl 35.45300 4.44950E-01 2.50000E-01 1 1111111111
|
||||
17 2.22475E-01 2.50000E-01
|
||||
FE 55.00000 0.00000E+00 0.00000E+00 1 1111111111
|
||||
26 0.00000E+00 0.00000E+00
|
||||
CD 12.01100 3.59820E-01 1.90800E-01 1 1111111111
|
||||
6 1.79910E-01 1.90800E-01
|
||||
CY 12.01100 3.59820E-01 1.90800E-01 1 1111111111
|
||||
6 1.79910E-01 1.90800E-01
|
||||
CX 12.01100 3.59820E-01 1.90800E-01 1 1111111111
|
||||
6 1.79910E-01 1.90800E-01
|
||||
NO 14.00674 7.11283E-01 1.82400E-01 1 1111111111
|
||||
7 3.55641E-01 1.82400E-01
|
||||
NP 14.00674 7.11283E-01 1.82400E-01 1 1111111111
|
||||
7 3.55641E-01 1.82400E-01
|
||||
Cross
|
||||
Bonds
|
||||
FE -NO 0.20100 4.18400E+04
|
||||
FE -NP 0.20100 4.18400E+04
|
||||
CC -NP 0.13840 2.64429E+05
|
||||
CB -CC 0.14440 2.28446E+05
|
||||
CC -CD 0.13910 3.27189E+05
|
||||
CB -CT 0.15010 2.48530E+05
|
||||
HC -CD 0.10900 2.82838E+05
|
||||
CC -NO 0.13840 2.64429E+05
|
||||
CB -CY 0.15010 2.48530E+05
|
||||
HC -CY 0.10900 2.84512E+05
|
||||
CX -CY 0.13400 4.76976E+05
|
||||
HC -CX 0.10900 2.84512E+05
|
||||
Angles
|
||||
CB -CB -CC 1.86750 5.85760E+02
|
||||
CB -CB -CT 2.23751 5.85760E+02
|
||||
CB -CB -CY 2.23751 5.85760E+02
|
||||
CB -CC -CD 2.18864 5.85760E+02
|
||||
CB -CC -NO 1.92510 5.85760E+02
|
||||
CB -CC -NP 1.92510 5.85760E+02
|
||||
CD -CC -NO 2.19039 5.85760E+02
|
||||
CD -CC -NP 2.19039 5.85760E+02
|
||||
CC -CB -CT 2.17992 5.85760E+02
|
||||
CC -CB -CY 2.17992 5.85760E+02
|
||||
HC -CD -CC 2.05949 2.51040E+02
|
||||
CC -CD -CC 2.16595 5.85760E+02
|
||||
HC -CT -CB 1.91114 2.92880E+02
|
||||
CB -CT -CT 1.98968 5.27184E+02
|
||||
CT -CT -Cl 1.91986 3.55810E+02
|
||||
Cl -CT -Cl 1.94604 4.18600E+02
|
||||
HC -CX -HC 2.09440 2.92880E+02
|
||||
HC -CX -CY 2.09440 2.92880E+02
|
||||
HC -CY -CB 2.09440 2.92880E+02
|
||||
HC -CY -CX 2.09440 2.92880E+02
|
||||
CB -CY -CX 2.09440 5.85760E+02
|
||||
CC -NO -CC 1.83958 5.85760E+02
|
||||
CC -NO -FE 2.22355 2.51040E+02
|
||||
CC -NP -CC 1.83958 5.85760E+02
|
||||
CC -NP -FE 2.22355 2.51040E+02
|
||||
NB -FE -NO 1.57080 4.18400E+02
|
||||
NB -FE -NP 1.57080 4.18400E+02
|
||||
NO -FE -NO 1.57080 0.00000E+00
|
||||
NO -FE -NP 1.57080 4.18400E+02
|
||||
NP -FE -NP 1.57080 0.00000E+00
|
||||
N2 -CA -CT 2.09440 5.85760E+02 !taken from N2 -CA N2; RDL 07/31/00
|
||||
Proper dihedrals
|
||||
-NB -FE - 0.00000 0.00000E+02 2
|
||||
-NO -FE - 3.14159 0.00000E+02 2
|
||||
-NP -FE - 3.14159 0.00000E+02 2
|
||||
-CB -CC - 3.14159 3.29490E+00 2
|
||||
-CB -CT - 3.14159 0.00000E+00 2
|
||||
-CB -CY - 3.14159 0.00000E+00 2
|
||||
-CC -CD - 3.14159 8.26340E+00 2
|
||||
-CC -NO - 3.14159 5.96220E+00 2
|
||||
-CC -NP - 3.14159 5.96220E+00 2
|
||||
-CX -CY - 3.14159 3.13800E+01 2
|
||||
Improper dihedrals
|
||||
- -CC -CC 3.14159 4.18400E+00 2
|
||||
- -CC -CB 3.14159 4.18400E+00 2
|
||||
- -CB -NP 3.14159 4.18400E+00 2
|
||||
- -CB -NO 3.14159 4.18400E+00 2
|
||||
- -CB -CY 3.14159 4.18400E+00 2
|
||||
- -CB -CT 3.14159 4.18400E+00 2
|
||||
- -CD -HC 3.14159 4.18400E+00 2
|
||||
Atom types
|
||||
Li 3 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0
|
||||
0 0 0 0 0
|
||||
#
|
||||
Na 11 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0
|
||||
0 0 0 0 0
|
||||
#
|
||||
Mg 12 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0
|
||||
0 0 0 0 0
|
||||
#
|
||||
K 19 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0
|
||||
0 0 0 0 0
|
||||
#
|
||||
Ca 20 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0
|
||||
0 0 0 0 0
|
||||
#
|
||||
Rb 37 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0
|
||||
0 0 0 0 0
|
||||
#
|
||||
Sr 38 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0
|
||||
0 0 0 0 0
|
||||
#
|
||||
Cl 17 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0
|
||||
0 0 0 0 0
|
||||
O2 8 0 0 0 1 15 4 808 1808 800
|
||||
0 0 0 0 0
|
||||
0 0 0 0 0
|
||||
13
src/data/amber_q/coc.frg
Normal file
13
src/data/amber_q/coc.frg
Normal file
|
|
@ -0,0 +1,13 @@
|
|||
# Fragment definition for crown ether fragment -CH2-O-CH2-
|
||||
$coc
|
||||
7
|
||||
1 C1 CT 3 0 1 1 0.000000 0.000000
|
||||
22H1 H1 0 0 1 1 0.150000 0.000000
|
||||
33H1 H1 0 0 1 1 0.150000 0.000000
|
||||
4 O OS 0 0 1 1 -0.600000 0.000000
|
||||
5 C2 CT 4 0 1 1 0.000000 0.000000
|
||||
62H2 H1 0 0 1 1 0.150000 0.000000
|
||||
73H2 H1 0 0 1 1 0.150000 0.000000
|
||||
1 4 5
|
||||
2 1 3
|
||||
6 5 7
|
||||
17
src/data/amber_q/etl.frg
Normal file
17
src/data/amber_q/etl.frg
Normal file
|
|
@ -0,0 +1,17 @@
|
|||
# Fragment definition for ethanol
|
||||
$ethanol
|
||||
9
|
||||
1 C1 CT 0 0 1 1 -0.180000 0.000000
|
||||
22H1 HC 0 0 1 1 0.060000 0.000000
|
||||
33H1 HC 0 0 1 1 0.060000 0.000000
|
||||
44H1 HC 0 0 1 1 0.060000 0.000000
|
||||
5 C2 CT 0 0 1 1 -0.032000 0.000000
|
||||
62H2 H1 0 0 1 1 0.148500 0.000000
|
||||
73H2 H1 0 0 1 1 0.148500 0.000000
|
||||
8 O OH 0 0 1 1 -0.700000 0.000000
|
||||
9 H HO 0 0 1 1 0.435000 0.000000
|
||||
2 1 3
|
||||
4 1 5 8 9
|
||||
6 5 7
|
||||
|
||||
|
||||
Loading…
Add table
Add a link
Reference in a new issue