mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-28 14:15:30 -04:00
Updated charges for e coli LPS fragments
This commit is contained in:
Tjerk Straatsma
parent
9c5e6164d2
commit
8abb4e3fb7
19 changed files with 891 additions and 0 deletions
34
src/data/amber_q/lps_ec/BU1.frg
Normal file
34
src/data/amber_q/lps_ec/BU1.frg
Normal file
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@ -0,0 +1,34 @@
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# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
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# Atomic partial charges determined from a three-stage RESP fit
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# for the Rough LPS of e coli with counter ions
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# 07/14/06 10:35:31
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#
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$BU1
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13 1 1 0
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BU1
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1 C1 CT 3 0 0 1 1 -0.864254 0.000000
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22H1 HC 0 0 0 1 1 0.349875 0.000000
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33H1 HC 0 0 0 1 1 0.349875 0.000000
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4 C2 CT 0 0 0 1 1 -0.223449 0.000000
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52H2 HC 0 0 0 1 1 0.185394 0.000000
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63H2 HC 0 0 0 1 1 0.185394 0.000000
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7 C3 CT 0 0 0 1 1 -0.091103 0.000000
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82H3 HC 0 0 0 1 1 0.019263 0.000000
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93H3 HC 0 0 0 1 1 0.019263 0.000000
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10 C4 CT 0 0 0 1 1 -0.066351 0.000000
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112H4 HC 0 0 0 1 1 0.045364 0.000000
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123H4 HC 0 0 0 1 1 0.045364 0.000000
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134H4 HC 0 0 0 1 1 0.045364 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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32
src/data/amber_q/lps_ec/BU2.frg
Normal file
32
src/data/amber_q/lps_ec/BU2.frg
Normal file
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@ -0,0 +1,32 @@
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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 determined from a three-stage RESP fit
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# for the Rough LPS of e coli with counter ions
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# 07/14/06 10:35:31
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#
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$BU2
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12 1 1 0
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BU2
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1 C1 CT 3 0 0 1 1 -0.263991 0.000000
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22H1 HC 0 0 0 1 1 0.073152 0.000000
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33H1 HC 0 0 0 1 1 0.073152 0.000000
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4 C2 CT 0 0 0 1 1 0.035826 0.000000
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52H2 HC 0 0 0 1 1 -0.119366 0.000000
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63H2 HC 0 0 0 1 1 -0.119366 0.000000
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7 C3 CT 0 0 0 1 1 0.107797 0.000000
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82H3 HC 0 0 0 1 1 -0.024820 0.000000
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93H3 HC 0 0 0 1 1 -0.024820 0.000000
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10 C4 CT 4 0 0 1 1 -0.195478 0.000000
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112H4 HC 0 0 0 1 1 0.228957 0.000000
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123H4 HC 0 0 0 1 1 0.228957 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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55
src/data/amber_q/lps_ec/GA1.frg
Normal file
55
src/data/amber_q/lps_ec/GA1.frg
Normal file
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@ -0,0 +1,55 @@
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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 determined from a three-stage RESP fit
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# for the Rough LPS of e coli with counter ions
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# 07/14/06 10:35:31
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#
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$GA1
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23 1 1 0
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GA1
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1 C1 AC 0 0 0 1 1 0.193194 0.000000
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2 H1 H2 0 0 0 1 1 0.072590 0.000000
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3 O1 OS 3 0 0 1 1 -0.087662 0.000000
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4 C2 CT 0 0 0 1 1 0.299004 0.000000
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5 H2 H1 0 0 0 1 1 0.069050 0.000000
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6 O2 OH 0 0 0 1 1 -0.807938 0.000000
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7 HO2 HO 0 0 0 1 1 0.452336 0.000000
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8 C3 CT 0 0 0 1 1 0.726424 0.000000
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9 H3 H1 0 0 0 1 1 -0.083389 0.000000
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10 O3 OH 0 0 0 1 1 -1.291508 0.000000
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11 HO3 HO 0 0 0 1 1 0.630135 0.000000
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12 C4 CT 0 0 0 1 1 0.056284 0.000000
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13 H4 H1 0 0 0 1 1 0.301851 0.000000
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14 O4 OH 0 0 0 1 1 -1.000961 0.000000
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15 HO4 HO 0 0 0 1 1 0.556479 0.000000
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16 C5 CT 0 0 0 1 1 0.236298 0.000000
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17 H5 H1 0 0 0 1 1 0.075909 0.000000
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18 C6 CT 0 0 0 1 1 0.278215 0.000000
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192H6 H1 0 0 0 1 1 0.092913 0.000000
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203H6 H1 0 0 0 1 1 0.092913 0.000000
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21 O6 OH 0 0 0 1 1 -0.759032 0.000000
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22 HO6 HO 0 0 0 1 1 0.417351 0.000000
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23 OR OS 0 0 0 1 1 -0.521455 0.000000
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1 2
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1 3
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1 4
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1 23
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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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16 23
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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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47
src/data/amber_q/lps_ec/GL1.frg
Normal file
47
src/data/amber_q/lps_ec/GL1.frg
Normal file
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@ -0,0 +1,47 @@
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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 determined from a three-stage RESP fit
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# for the Rough LPS of e coli with counter ions
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# 07/14/06 10:35:31
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#
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$GL1
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19 1 1 0
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GL1
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1 C1 AC 0 0 0 1 1 0.183946 0.000000
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2 H1 H2 0 0 0 1 1 0.092269 0.000000
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3 O1 OS 3 0 0 1 1 0.142115 0.000000
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4 C2 CT 0 0 0 1 1 0.487700 0.000000
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5 H2 H1 0 0 0 1 1 0.063090 0.000000
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6 O2 OH 0 0 0 1 1 -1.053101 0.000000
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7 HO2 HO 0 0 0 1 1 0.554009 0.000000
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8 C3 CT 4 0 0 1 1 -0.301894 0.000000
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9 H3 H1 0 0 0 1 1 0.098353 0.000000
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10 C4 CT 0 0 0 1 1 0.606714 0.000000
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11 H4 H1 0 0 0 1 1 -0.060495 0.000000
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12 O4 OH 0 0 0 1 1 -0.833144 0.000000
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13 HO4 HO 0 0 0 1 1 0.425334 0.000000
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14 C5 CT 0 0 0 1 1 0.404266 0.000000
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15 H5 H1 0 0 0 1 1 -0.166015 0.000000
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16 C6 CT 5 0 0 1 1 -0.375243 0.000000
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172H6 H1 0 0 0 1 1 0.142981 0.000000
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183H6 H1 0 0 0 1 1 0.142981 0.000000
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19 OR OS 0 0 0 1 1 -0.553867 0.000000
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1 2
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1 3
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1 4
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1 19
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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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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 19
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16 17
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16 18
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51
src/data/amber_q/lps_ec/GL2.frg
Normal file
51
src/data/amber_q/lps_ec/GL2.frg
Normal file
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@ -0,0 +1,51 @@
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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 determined from a three-stage RESP fit
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# for the Rough LPS of e coli with counter ions
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# 07/14/06 10:35:31
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#
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$GL2
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21 1 1 0
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GL2
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1 C1 AC 0 0 0 1 1 0.509726 0.000000
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2 H1 H2 0 0 0 1 1 0.133252 0.000000
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3 O1 OS 3 0 0 1 1 -0.231396 0.000000
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4 C2 CT 4 0 0 1 1 -0.469045 0.000000
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5 H2 H1 0 0 0 1 1 0.168614 0.000000
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6 C3 CT 0 0 0 1 1 0.680179 0.000000
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7 H3 H1 0 0 0 1 1 -0.069090 0.000000
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8 O3 OH 0 0 0 1 1 -0.871026 0.000000
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9 HO3 HO 0 0 0 1 1 0.465673 0.000000
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10 C4 CT 0 0 0 1 1 0.305521 0.000000
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11 H4 H1 0 0 0 1 1 0.099451 0.000000
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12 O4 OH 0 0 0 1 1 -0.948886 0.000000
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13 HO4 HO 0 0 0 1 1 0.531024 0.000000
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14 C5 CT 0 0 0 1 1 0.419333 0.000000
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15 H5 H1 0 0 0 1 1 0.004956 0.000000
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16 C6 CT 0 0 0 1 1 0.267679 0.000000
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172H6 H1 0 0 0 1 1 -0.031244 0.000000
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183H6 H1 0 0 0 1 1 -0.031244 0.000000
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19 O6 OH 0 0 0 1 1 -0.812945 0.000000
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20 HO6 HO 0 0 0 1 1 0.486555 0.000000
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21 OR OS 0 0 0 1 1 -0.607087 0.000000
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1 2
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1 3
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1 4
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1 21
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4 5
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4 6
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6 7
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6 8
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6 10
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8 9
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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 21
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16 17
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16 18
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16 19
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19 20
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51
src/data/amber_q/lps_ec/GL3.frg
Normal file
51
src/data/amber_q/lps_ec/GL3.frg
Normal file
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@ -0,0 +1,51 @@
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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 determined from a three-stage RESP fit
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# for the Rough LPS of e coli with counter ions
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# 07/14/06 10:35:31
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#
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$GL3
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21 1 1 0
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GL3
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1 C1 AC 0 0 0 1 1 0.573279 0.000000
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2 H1 H2 0 0 0 1 1 0.108300 0.000000
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3 O1 OS 3 0 0 1 1 -0.306364 0.000000
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4 C2 CT 0 0 0 1 1 0.177942 0.000000
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5 H2 H1 0 0 0 1 1 0.092618 0.000000
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6 O2 OH 0 0 0 1 1 -0.718049 0.000000
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7 HO2 HO 0 0 0 1 1 0.415211 0.000000
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8 C3 CT 0 0 0 1 1 0.325435 0.000000
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9 H3 H1 0 0 0 1 1 0.076482 0.000000
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10 O3 OH 0 0 0 1 1 -0.795236 0.000000
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11 HO3 HO 0 0 0 1 1 0.464025 0.000000
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12 C4 CT 0 0 0 1 1 0.170032 0.000000
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||||
13 H4 H1 0 0 0 1 1 -0.033343 0.000000
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14 O4 OH 0 0 0 1 1 -0.688254 0.000000
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15 HO4 HO 0 0 0 1 1 0.325372 0.000000
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16 C5 CT 0 0 0 1 1 0.633759 0.000000
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17 H5 H1 0 0 0 1 1 0.006036 0.000000
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18 C6 CT 4 0 0 1 1 -0.248292 0.000000
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192H6 H1 0 0 0 1 1 0.101066 0.000000
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203H6 H1 0 0 0 1 1 0.101066 0.000000
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21 OR OS 0 0 0 1 1 -0.781085 0.000000
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1 2
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1 3
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1 4
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1 21
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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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16 21
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18 19
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18 20
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55
src/data/amber_q/lps_ec/GN1.frg
Normal file
55
src/data/amber_q/lps_ec/GN1.frg
Normal file
|
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@ -0,0 +1,55 @@
|
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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 determined from a three-stage RESP fit
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# for the Rough LPS of e coli with counter ions
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# 07/14/06 08:58:30
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#
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$GN1
|
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23 1 1 0
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GN1
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1 C1 AC 3 0 0 1 1 0.113419 0.000000
|
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2 H1 H2 0 0 0 1 1 0.072233 0.000000
|
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3 C2 CT 0 0 0 1 1 -0.186703 0.000000
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4 H2 H1 0 0 0 1 1 0.430869 0.000000
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5 N N 0 1 0 1 1 -0.216291 0.000000
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6 H H 0 0 0 1 1 0.150137 0.000000
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7 C C 4 1 0 1 1 0.491961 0.000000
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8 O O 0 0 0 1 1 -0.699036 0.000000
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9 C3 CT 0 0 0 1 1 0.071114 0.000000
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10 H3 H1 0 0 0 1 1 0.257830 0.000000
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11 O3 OS 0 0 0 1 1 -0.660668 0.000000
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12 C31 C 5 1 0 1 1 0.838466 0.000000
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13 O31 O 0 0 0 1 1 -0.660802 0.000000
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14 C4 CT 0 0 0 1 1 -.1417480 0.000000
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15 H4 H1 0 0 0 1 1 0.358553 0.000000
|
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16 O4 OH 0 0 0 1 1 -0.891694 0.000000
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17 HO4 HO 0 0 0 1 1 0.512610 0.000000
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18 C5 CT 0 0 0 1 1 0.490790 0.000000
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19 H5 H1 0 0 0 1 1 0.000061 0.000000
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20 C6 CT 6 0 0 1 1 0.194970 0.000000
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212H6 H1 0 0 0 1 1 -0.034709 0.000000
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||||
223H6 H1 0 0 0 1 1 -0.034709 0.000000
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23 OR OS 0 0 0 1 1 -0.456655 0.000000
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1 2
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1 3
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1 23
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3 4
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3 5
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3 9
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5 6
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5 7
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7 8
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9 10
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9 11
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9 14
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11 12
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12 13
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14 15
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14 16
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14 18
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16 17
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18 19
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18 20
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18 23
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20 21
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20 22
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53
src/data/amber_q/lps_ec/GN2.frg
Normal file
53
src/data/amber_q/lps_ec/GN2.frg
Normal file
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@ -0,0 +1,53 @@
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# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges determined from a three-stage RESP fit
|
||||
# for the Rough LPS of e coli with counter ions
|
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# 07/14/06 09:21:31
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#
|
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$GN2
|
||||
22 1 1 0
|
||||
GN2
|
||||
1 C1 AC 0 0 0 1 1 0.867086 0.000000
|
||||
2 H1 H2 0 0 0 1 1 0.027072 0.000000
|
||||
3 O1 OS 3 0 0 1 1 -0.352386 0.000000
|
||||
4 C2 CT 0 0 0 1 1 0.087392 0.000000
|
||||
5 H2 H1 0 0 0 1 1 0.644627 0.000000
|
||||
6 N N 0 1 0 1 1 -0.482697 0.000000
|
||||
7 H H 0 0 0 1 1 0.245772 0.000000
|
||||
8 C C 4 1 0 1 1 0.842243 0.000000
|
||||
9 O O 0 0 0 1 1 -0.644087 0.000000
|
||||
10 C3 CT 0 0 0 1 1 -0.566141 0.000000
|
||||
11 H3 H1 0 0 0 1 1 0.436671 0.000000
|
||||
12 O3 OS 0 0 0 1 1 -0.576950 0.000000
|
||||
13 CO3 C 5 1 0 1 1 0.821854 0.000000
|
||||
14 OO3 O 0 0 0 1 1 -0.653878 0.000000
|
||||
15 C4 CT 6 0 0 1 1 -0.437006 0.000000
|
||||
16 H4 H1 0 0 0 1 1 0.057250 0.000000
|
||||
17 C5 CT 0 0 0 1 1 1.056769 0.000000
|
||||
18 H5 H1 0 0 0 1 1 -0.185588 0.000000
|
||||
19 C6 CT 7 0 0 1 1 -0.579400 0.000000
|
||||
202H6 H1 0 0 0 1 1 0.127390 0.000000
|
||||
213H6 H1 0 0 0 1 1 0.127390 0.000000
|
||||
22 OR OS 0 0 0 1 1 -0.863384 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
1 22
|
||||
4 5
|
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4 6
|
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4 10
|
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6 7
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6 8
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8 9
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10 11
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10 12
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10 15
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12 13
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13 14
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15 16
|
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15 17
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17 18
|
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17 19
|
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17 22
|
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19 20
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||||
19 21
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||||
55
src/data/amber_q/lps_ec/HE1.frg
Normal file
55
src/data/amber_q/lps_ec/HE1.frg
Normal file
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@ -0,0 +1,55 @@
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# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges determined from a three-stage RESP fit
|
||||
# for the Rough LPS of e coli with counter ions
|
||||
# 07/14/06 10:35:31
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#
|
||||
$HE1
|
||||
23 1 1 0
|
||||
HE1
|
||||
1 C1 AC 0 0 0 1 1 0.592716 0.000000
|
||||
2 H1 H2 0 0 0 1 1 0.127829 0.000000
|
||||
3 O1 OS 3 0 0 1 1 -0.173746 0.000000
|
||||
4 C2 CT 0 0 0 1 1 0.232872 0.000000
|
||||
5 H2 H1 0 0 0 1 1 0.131111 0.000000
|
||||
6 O2 OH 0 0 0 1 1 -0.641843 0.000000
|
||||
7 HO2 HO 0 0 0 1 1 0.320002 0.000000
|
||||
8 C3 CT 4 0 0 1 1 -0.228802 0.000000
|
||||
9 H3 H1 0 0 0 1 1 0.132071 0.000000
|
||||
10 C4 CT 5 0 0 1 1 -0.208550 0.000000
|
||||
11 H4 H1 0 0 0 1 1 0.037906 0.000000
|
||||
12 C5 CT 0 0 0 1 1 0.604080 0.000000
|
||||
13 H5 H1 0 0 0 1 1 0.024648 0.000000
|
||||
14 C6 CT 0 0 0 1 1 0.382943 0.000000
|
||||
15 H6 H1 0 0 0 1 1 -0.005643 0.000000
|
||||
16 O6 OH 0 0 0 1 1 -0.767993 0.000000
|
||||
17 HO6 HO 0 0 0 1 1 0.474382 0.000000
|
||||
18 C7 CT 0 0 0 1 1 0.192162 0.000000
|
||||
192H7 H1 0 0 0 1 1 0.030341 0.000000
|
||||
203H7 H1 0 0 0 1 1 0.030341 0.000000
|
||||
21 O7 OH 0 0 0 1 1 -0.730966 0.000000
|
||||
22 HO7 HO 0 0 0 1 1 0.397321 0.000000
|
||||
23 OR OS 0 0 0 1 1 -0.953182 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
1 23
|
||||
4 5
|
||||
4 6
|
||||
4 8
|
||||
6 7
|
||||
8 9
|
||||
8 10
|
||||
10 11
|
||||
10 12
|
||||
12 13
|
||||
12 14
|
||||
12 23
|
||||
14 15
|
||||
14 16
|
||||
14 18
|
||||
16 17
|
||||
18 19
|
||||
18 20
|
||||
18 21
|
||||
21 22
|
||||
51
src/data/amber_q/lps_ec/HE2.frg
Normal file
51
src/data/amber_q/lps_ec/HE2.frg
Normal file
|
|
@ -0,0 +1,51 @@
|
|||
# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges determined from a three-stage RESP fit
|
||||
# for the Rough LPS of e coli with counter ions
|
||||
# 07/14/06 10:35:31
|
||||
#
|
||||
$HE2
|
||||
21 1 1 0
|
||||
HE2
|
||||
1 C1 AC 0 0 0 1 1 0.055732 0.000000
|
||||
2 H1 H2 0 0 0 1 1 0.297481 0.000000
|
||||
3 O1 OS 3 0 0 1 1 -0.009603 0.000000
|
||||
4 C2 CT 0 0 0 1 1 0.486124 0.000000
|
||||
5 H2 H1 0 0 0 1 1 0.052431 0.000000
|
||||
6 O2 OH 0 0 0 1 1 -1.072662 0.000000
|
||||
7 HO2 HO 0 0 0 1 1 0.424104 0.000000
|
||||
8 C3 CT 4 0 0 1 1 -0.150164 0.000000
|
||||
9 H3 H1 0 0 0 1 1 0.107220 0.000000
|
||||
10 C4 CT 5 0 0 1 1 -0.202032 0.000000
|
||||
11 H4 H1 0 0 0 1 1 0.010899 0.000000
|
||||
12 C5 CT 0 0 0 1 1 0.499131 0.000000
|
||||
13 H5 H1 0 0 0 1 1 0.004472 0.000000
|
||||
14 C6 CT 0 0 0 1 1 0.438346 0.000000
|
||||
15 H6 H1 0 0 0 1 1 0.094474 0.000000
|
||||
16 O6 OH 0 0 0 1 1 -0.956445 0.000000
|
||||
17 HO6 HO 0 0 0 1 1 0.658432 0.000000
|
||||
18 C7 CT 6 0 0 1 1 -0.313208 0.000000
|
||||
192H7 H1 0 0 0 1 1 0.071185 0.000000
|
||||
203H7 H1 0 0 0 1 1 0.071185 0.000000
|
||||
21 OR OS 0 0 0 1 1 -0.567101 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
1 21
|
||||
4 5
|
||||
4 6
|
||||
4 8
|
||||
6 7
|
||||
8 9
|
||||
8 10
|
||||
10 11
|
||||
10 12
|
||||
12 13
|
||||
12 14
|
||||
12 21
|
||||
14 15
|
||||
14 16
|
||||
14 18
|
||||
16 17
|
||||
18 19
|
||||
18 20
|
||||
63
src/data/amber_q/lps_ec/HE3.frg
Normal file
63
src/data/amber_q/lps_ec/HE3.frg
Normal file
|
|
@ -0,0 +1,63 @@
|
|||
# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges determined from a three-stage RESP fit
|
||||
# for the Rough LPS of e coli with counter ions
|
||||
# 07/14/06 10:35:31
|
||||
#
|
||||
$HE3
|
||||
27 1 1 0
|
||||
HE3
|
||||
1 C1 AC 0 0 0 1 1 0.233788 0.000000
|
||||
2 H1 H2 0 0 0 1 1 0.115911 0.000000
|
||||
3 O1 OS 3 0 0 1 1 -0.065698 0.000000
|
||||
4 C2 CT 0 0 0 1 1 0.293831 0.000000
|
||||
5 H2 H1 0 0 0 1 1 0.096511 0.000000
|
||||
6 O2 OH 0 0 0 1 1 -0.802055 0.000000
|
||||
7 HO2 HO 0 0 0 1 1 0.423832 0.000000
|
||||
8 C3 CT 0 0 0 1 1 0.529912 0.000000
|
||||
9 H3 H1 0 0 0 1 1 0.093653 0.000000
|
||||
10 O3 OH 0 0 0 1 1 -1.174772 0.000000
|
||||
11 HO3 HO 0 0 0 1 1 0.552521 0.000000
|
||||
12 C4 CT 0 0 0 1 1 0.394630 0.000000
|
||||
13 H4 H1 0 0 0 1 1 0.096111 0.000000
|
||||
14 O4 OH 0 0 0 1 1 -0.771900 0.000000
|
||||
15 HO4 HO 0 0 0 1 1 0.416045 0.000000
|
||||
16 C5 CT 0 0 0 1 1 0.137365 0.000000
|
||||
17 H5 H1 0 0 0 1 1 -0.086477 0.000000
|
||||
18 C6 CT 0 0 0 1 1 0.625346 0.000000
|
||||
19 H6 H1 0 0 0 1 1 -0.050535 0.000000
|
||||
20 O6 OH 0 0 0 1 1 -0.839967 0.000000
|
||||
21 HO6 HO 0 0 0 1 1 0.458187 0.000000
|
||||
22 C7 CT 0 0 0 1 1 0.264072 0.000000
|
||||
232H7 H1 0 0 0 1 1 0.001987 0.000000
|
||||
243H7 H1 0 0 0 1 1 0.001987 0.000000
|
||||
25 O7 OH 0 0 0 1 1 -0.798300 0.000000
|
||||
26 HO7 HO 0 0 0 1 1 0.466929 0.000000
|
||||
27 OR OS 0 0 0 1 1 -0.612914 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
1 27
|
||||
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
|
||||
16 27
|
||||
18 19
|
||||
18 20
|
||||
18 22
|
||||
20 21
|
||||
22 23
|
||||
22 24
|
||||
22 25
|
||||
25 26
|
||||
63
src/data/amber_q/lps_ec/HE4.frg
Normal file
63
src/data/amber_q/lps_ec/HE4.frg
Normal file
|
|
@ -0,0 +1,63 @@
|
|||
# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges determined from a three-stage RESP fit
|
||||
# for the Rough LPS of e coli with counter ions
|
||||
# 07/14/06 10:35:31
|
||||
#
|
||||
$HE4
|
||||
27 1 1 0
|
||||
HE4
|
||||
1 C1 AC 0 0 0 1 1 0.543249 0.000000
|
||||
2 H1 H2 0 0 0 1 1 0.053887 0.000000
|
||||
3 O1 OS 3 0 0 1 1 -0.289124 0.000000
|
||||
4 C2 CT 0 0 0 1 1 0.207822 0.000000
|
||||
5 H2 H1 0 0 0 1 1 0.074666 0.000000
|
||||
6 O2 OH 0 0 0 1 1 -0.814166 0.000000
|
||||
7 HO2 HO 0 0 0 1 1 0.490041 0.000000
|
||||
8 C3 CT 0 0 0 1 1 0.578052 0.000000
|
||||
9 H3 H1 0 0 0 1 1 -0.059410 0.000000
|
||||
10 O3 OH 0 0 0 1 1 -0.827632 0.000000
|
||||
11 HO3 HO 0 0 0 1 1 0.468295 0.000000
|
||||
12 C4 CT 0 0 0 1 1 0.014820 0.000000
|
||||
13 H4 H1 0 0 0 1 1 0.072476 0.000000
|
||||
14 O4 OH 0 0 0 1 1 -0.741547 0.000000
|
||||
15 HO4 HO 0 0 0 1 1 0.436432 0.000000
|
||||
16 C5 CT 0 0 0 1 1 0.397046 0.000000
|
||||
17 H5 H1 0 0 0 1 1 0.048543 0.000000
|
||||
18 C6 CT 0 0 0 1 1 0.261450 0.000000
|
||||
19 H6 H1 0 0 0 1 1 -0.001659 0.000000
|
||||
20 O6 OH 0 0 0 1 1 -0.726431 0.000000
|
||||
21 HO6 HO 0 0 0 1 1 0.435584 0.000000
|
||||
22 C7 CT 0 0 0 1 1 0.323405 0.000000
|
||||
232H7 H1 0 0 0 1 1 0.003574 0.000000
|
||||
243H7 H1 0 0 0 1 1 0.003574 0.000000
|
||||
25 O7 OH 0 0 0 1 1 -0.723675 0.000000
|
||||
26 HO7 HO 0 0 0 1 1 0.449974 0.000000
|
||||
27 OR OS 0 0 0 1 1 -0.679246 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
1 27
|
||||
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
|
||||
16 27
|
||||
18 19
|
||||
18 20
|
||||
18 22
|
||||
20 21
|
||||
22 23
|
||||
22 24
|
||||
22 25
|
||||
25 26
|
||||
57
src/data/amber_q/lps_ec/KD1.frg
Normal file
57
src/data/amber_q/lps_ec/KD1.frg
Normal file
|
|
@ -0,0 +1,57 @@
|
|||
# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges determined from a three-stage RESP fit
|
||||
# for the Rough LPS of e coli with counter ions
|
||||
# 07/14/06 10:35:31
|
||||
#
|
||||
$KD1
|
||||
24 1 1 0
|
||||
KD1
|
||||
1 C1 C 0 1 0 1 1 1.609759 0.000000
|
||||
2 O11 O2 0 0 0 1 1 -1.420645 0.000000
|
||||
3 O12 O2 0 0 0 1 1 -1.095936 0.000000
|
||||
4 C2 AC 0 0 0 1 1 0.316410 0.000000
|
||||
5 O2 OS 3 0 0 1 1 -0.089481 0.000000
|
||||
6 C3 CT 0 0 0 1 1 -0.039435 0.000000
|
||||
72H3 HC 0 0 0 1 1 0.041299 0.000000
|
||||
83H3 HC 0 0 0 1 1 0.041299 0.000000
|
||||
9 C4 CT 4 0 0 1 1 -0.133820 0.000000
|
||||
10 H4 H1 0 0 0 1 1 0.154209 0.000000
|
||||
11 C5 CT 5 0 0 1 1 -0.306006 0.000000
|
||||
12 H5 H1 0 0 0 1 1 0.234593 0.000000
|
||||
13 C6 CT 0 0 0 1 1 0.294750 0.000000
|
||||
14 H6 H1 0 0 0 1 1 0.034444 0.000000
|
||||
15 C7 CT 0 0 0 1 1 0.090478 0.000000
|
||||
16 H7 H1 0 0 0 1 1 0.091281 0.000000
|
||||
17 O7 OH 0 0 0 1 1 -0.740663 0.000000
|
||||
18 HO7 HO 0 0 0 1 1 0.425276 0.000000
|
||||
19 C8 CT 0 0 0 1 1 0.648942 0.000000
|
||||
202H8 H1 0 0 0 1 1 -0.110336 0.000000
|
||||
213H8 H1 0 0 0 1 1 -0.110336 0.000000
|
||||
22 O8 OH 0 0 0 1 1 -0.840923 0.000000
|
||||
23 HO8 HO 0 0 0 1 1 0.462830 0.000000
|
||||
24 OR OS 0 0 0 1 1 -0.557987 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
4 5
|
||||
4 6
|
||||
4 24
|
||||
6 7
|
||||
6 8
|
||||
6 9
|
||||
9 10
|
||||
9 11
|
||||
11 12
|
||||
11 13
|
||||
13 14
|
||||
13 15
|
||||
13 24
|
||||
15 16
|
||||
15 17
|
||||
15 19
|
||||
17 18
|
||||
19 20
|
||||
19 21
|
||||
19 22
|
||||
22 23
|
||||
65
src/data/amber_q/lps_ec/KD2.frg
Normal file
65
src/data/amber_q/lps_ec/KD2.frg
Normal file
|
|
@ -0,0 +1,65 @@
|
|||
# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges determined from a three-stage RESP fit
|
||||
# for the Rough LPS of e coli with counter ions
|
||||
# 07/14/06 10:35:31
|
||||
#
|
||||
$KD2
|
||||
28 1 1 0
|
||||
KD2
|
||||
1 C1 C 0 1 0 1 1 1.194884 0.000000
|
||||
2 O11 O2 0 0 0 1 1 -1.006920 0.000000
|
||||
3 O12 O2 0 0 0 1 1 -1.032685 0.000000
|
||||
4 C2 AC 0 0 0 1 1 0.247898 0.000000
|
||||
5 O2 OS 3 0 0 1 1 -0.169823 0.000000
|
||||
6 C3 CT 0 0 0 1 1 -0.112596 0.000000
|
||||
72H3 HC 0 0 0 1 1 0.029839 0.000000
|
||||
83H3 HC 0 0 0 1 1 0.029839 0.000000
|
||||
9 C4 CT 0 0 0 1 1 0.398654 0.000000
|
||||
10 H4 H1 0 0 0 1 1 -0.021858 0.000000
|
||||
11 O4 OH 0 0 0 1 1 -0.812111 0.000000
|
||||
12 HO4 HO 0 0 0 1 1 0.469651 0.000000
|
||||
13 C5 CT 0 0 0 1 1 0.444025 0.000000
|
||||
14 H5 H1 0 0 0 1 1 -0.039673 0.000000
|
||||
15 O5 OH 0 0 0 1 1 -0.806948 0.000000
|
||||
16 HO5 HO 0 0 0 1 1 0.460309 0.000000
|
||||
17 C6 CT 0 0 0 1 1 0.214383 0.000000
|
||||
18 H6 H1 0 0 0 1 1 0.052915 0.000000
|
||||
19 C7 CT 0 0 0 1 1 0.404323 0.000000
|
||||
20 H7 H1 0 0 0 1 1 0.015334 0.000000
|
||||
21 O7 OH 0 0 0 1 1 -0.891275 0.000000
|
||||
22 HO7 HO 0 0 0 1 1 0.507523 0.000000
|
||||
23 C8 CT 0 0 0 1 1 0.152401 0.000000
|
||||
242H8 H1 0 0 0 1 1 0.030152 0.000000
|
||||
253H8 H1 0 0 0 1 1 0.030152 0.000000
|
||||
26 O8 OH 0 0 0 1 1 -0.701123 0.000000
|
||||
27 HO8 HO 0 0 0 1 1 0.451598 0.000000
|
||||
28 OR OS 0 0 0 1 1 -0.538866 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
4 5
|
||||
4 6
|
||||
4 28
|
||||
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
|
||||
17 28
|
||||
19 20
|
||||
19 21
|
||||
19 23
|
||||
21 22
|
||||
23 24
|
||||
23 25
|
||||
23 26
|
||||
26 27
|
||||
18
src/data/amber_q/lps_ec/PO4.frg
Normal file
18
src/data/amber_q/lps_ec/PO4.frg
Normal file
|
|
@ -0,0 +1,18 @@
|
|||
# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges determined from a three-stage RESP fit
|
||||
# for the Rough LPS of e coli with counter ions
|
||||
# 07/14/06 09:21:31
|
||||
#
|
||||
$PO4
|
||||
5 1 1 0
|
||||
PO4
|
||||
1 OP1 OS 3 0 0 1 1 -0.139474 0.000000
|
||||
2 P P 0 0 0 1 1 0.938933 0.000000
|
||||
3 OP2 O2 0 0 0 1 1 -0.933153 0.000000
|
||||
4 OP3 O2 0 0 0 1 1 -0.933153 0.000000
|
||||
5 OP4 O2 0 0 0 1 1 -0.933153 0.000000
|
||||
1 2
|
||||
2 3
|
||||
2 4
|
||||
2 5
|
||||
35
src/data/amber_q/lps_ec/POC.frg
Normal file
35
src/data/amber_q/lps_ec/POC.frg
Normal file
|
|
@ -0,0 +1,35 @@
|
|||
# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges are crude estimates
|
||||
# 08/24/05 11:36:33
|
||||
#
|
||||
$POC
|
||||
14 1 1 0
|
||||
POC
|
||||
1 C1 CT 3 0 0 1 1 -0.104211 0.000000
|
||||
22H1 HC 0 0 0 1 1 0.010288 0.000000
|
||||
33H1 HC 0 0 0 1 1 0.010288 0.000000
|
||||
4 C2 CT 0 0 0 1 1 0.330088 0.000000
|
||||
5 H2 H1 0 0 0 1 1 -0.000292 0.000000
|
||||
6 O2 OS 0 0 0 1 1 -0.633243 0.000000
|
||||
7 C3 CT 4 0 0 1 1 0.016752 0.000000
|
||||
82H3 HC 0 0 0 1 1 0.001054 0.000000
|
||||
93H3 HC 0 0 0 1 1 0.001054 0.000000
|
||||
10 C4 C 0 1 0 1 1 0.782302 0.000000
|
||||
11 O4 O 0 0 0 1 1 -0.540273 0.000000
|
||||
12 C5 CT 5 0 0 1 1 -0.017987 0.000000
|
||||
132H5 HC 0 0 0 1 1 0.072090 0.000000
|
||||
143H5 HC 0 0 0 1 1 0.072090 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
4 5
|
||||
4 6
|
||||
4 7
|
||||
6 10
|
||||
7 8
|
||||
7 9
|
||||
10 11
|
||||
10 12
|
||||
12 13
|
||||
12 14
|
||||
28
src/data/amber_q/lps_ec/POH.frg
Normal file
28
src/data/amber_q/lps_ec/POH.frg
Normal file
|
|
@ -0,0 +1,28 @@
|
|||
# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges determined from a three-stage RESP fit
|
||||
# for the Rough LPS of e coli with counter ions
|
||||
# 07/14/06 09:21:31
|
||||
#
|
||||
$POH
|
||||
10 1 1 0
|
||||
POH
|
||||
1 C1 CT 3 0 0 1 1 0.341188 0.000000
|
||||
22H1 HC 0 0 0 1 1 -0.101849 0.000000
|
||||
33H1 HC 0 0 0 1 1 -0.101849 0.000000
|
||||
4 C2 CT 0 0 0 1 1 0.432090 0.000000
|
||||
5 H2 H1 0 0 0 1 1 0.030800 0.000000
|
||||
6 O2 OH 0 0 0 1 1 -0.860879 0.000000
|
||||
7 HO2 HO 0 0 0 1 1 0.450697 0.000000
|
||||
8 C3 CT 4 0 0 1 1 -0.583445 0.000000
|
||||
92H3 HC 0 0 0 1 1 0.196624 0.000000
|
||||
103H3 HC 0 0 0 1 1 0.196624 0.000000
|
||||
1 2
|
||||
1 3
|
||||
1 4
|
||||
4 5
|
||||
4 6
|
||||
4 8
|
||||
6 7
|
||||
8 9
|
||||
8 10
|
||||
40
src/data/amber_q/lps_ec/PT1.frg
Normal file
40
src/data/amber_q/lps_ec/PT1.frg
Normal file
|
|
@ -0,0 +1,40 @@
|
|||
# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges determined from a three-stage RESP fit
|
||||
# for the Rough LPS of e coli with counter ions
|
||||
# 07/14/06 09:21:31
|
||||
#
|
||||
$PT1
|
||||
16 1 1 0
|
||||
PT1
|
||||
1 C1 CT 3 0 0 1 1 0.195684 0.000000
|
||||
22H1 HC 0 0 0 1 1 -0.062894 0.000000
|
||||
33H1 HC 0 0 0 1 1 -0.062894 0.000000
|
||||
4 C2 CT 0 0 0 1 1 0.011013 0.000000
|
||||
52H2 HC 0 0 0 1 1 0.029913 0.000000
|
||||
63H2 HC 0 0 0 1 1 0.029913 0.000000
|
||||
7 C3 CT 0 0 0 1 1 -0.682627 0.000000
|
||||
82H3 HC 0 0 0 1 1 0.218569 0.000000
|
||||
93H3 HC 0 0 0 1 1 0.218569 0.000000
|
||||
10 C4 CT 0 0 0 1 1 0.107450 0.000000
|
||||
112H4 HC 0 0 0 1 1 0.035748 0.000000
|
||||
123H4 HC 0 0 0 1 1 0.035748 0.000000
|
||||
13 C5 CT 0 0 0 1 1 -0.030578 0.000000
|
||||
142H5 HC 0 0 0 1 1 -0.014538 0.000000
|
||||
153H5 HC 0 0 0 1 1 -0.014538 0.000000
|
||||
164H5 HC 0 0 0 1 1 -0.014538 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
|
||||
38
src/data/amber_q/lps_ec/PT2.frg
Normal file
38
src/data/amber_q/lps_ec/PT2.frg
Normal file
|
|
@ -0,0 +1,38 @@
|
|||
# This is an automatically generated fragment file
|
||||
# Atom types and connectivity were derived from coordinates
|
||||
# Atomic partial charges determined from a three-stage RESP fit
|
||||
# for the Rough LPS of e coli with counter ions
|
||||
# 07/14/06 09:21:31
|
||||
#
|
||||
$PT2
|
||||
15 1 1 0
|
||||
PT2
|
||||
1 C1 CT 3 0 0 1 1 -0.241902 0.000000
|
||||
22H1 HC 0 0 0 1 1 0.025797 0.000000
|
||||
33H1 HC 0 0 0 1 1 0.025797 0.000000
|
||||
4 C2 CT 0 0 0 1 1 0.484331 0.000000
|
||||
52H2 HC 0 0 0 1 1 -0.132786 0.000000
|
||||
63H2 HC 0 0 0 1 1 -0.132786 0.000000
|
||||
7 C3 CT 0 0 0 1 1 0.606360 0.000000
|
||||
82H3 HC 0 0 0 1 1 -0.018041 0.000000
|
||||
93H3 HC 0 0 0 1 1 -0.018041 0.000000
|
||||
10 C4 CT 0 0 0 1 1 -0.077118 0.000000
|
||||
112H4 HC 0 0 0 1 1 0.047634 0.000000
|
||||
123H4 HC 0 0 0 1 1 0.047634 0.000000
|
||||
13 C5 CT 4 0 0 1 1 -0.095495 0.000000
|
||||
142H5 HC 0 0 0 1 1 0.012170 0.000000
|
||||
153H5 HC 0 0 0 1 1 0.012170 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
|
||||
Loading…
Add table
Add a link
Reference in a new issue