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Update frg files to newest file format (add column of zeros)

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This commit is contained in:
Kurt Glaesmann 2009-08-26 17:07:32 +00:00
parent 84d141733d
commit 7971e1cccf
4 changed files with 46 additions and 42 deletions
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35
src/data/charmm_x/GLU_C.frg
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@ -3,23 +3,24 @@
# Atomic partial charges are crude guestimations
#
$GLU_C
16
1 N NH1 1 1 1 1 -0.179830 0.000000
2 H H 0 0 1 1 0.081563 0.000000
3 CA CT1 0 0 1 1 0.074962 0.000000
4 HA HB 0 0 1 1 0.041965 0.000000
5 CB CT2 0 0 1 1 0.026653 0.000000
62HB HA 0 0 1 1 -0.053970 0.000000
73HB HA 0 0 1 1 0.046859 0.000000
8 CG CT2 0 0 1 1 0.023370 0.000000
92HG HA 0 0 1 1 -0.035379 0.000000
103HG HA 0 0 1 1 -0.056946 0.000000
11 CD CC 0 1 1 1 0.095388 0.000000
12 OE1 OC 0 0 1 1 -0.526577 0.000000
13 OE2 OC 0 0 1 1 -0.515265 0.000000
14 C CC 0 1 1 1 0.036838 0.000000
15 O OC 0 0 1 1 -0.534769 0.000000
16 OXT OC 0 0 1 1 -0.524861 0.000000
16 1 1 0
GLU_C
1 N NH1 1 1 0 1 1 -0.179830 0.000000
2 H H 0 0 0 1 1 0.081563 0.000000
3 CA CT1 0 0 0 1 1 0.074962 0.000000
4 HA HB 0 0 0 1 1 0.041965 0.000000
5 CB CT2 0 0 0 1 1 0.026653 0.000000
62HB HA 0 0 0 1 1 -0.053970 0.000000
73HB HA 0 0 0 1 1 0.046859 0.000000
8 CG CT2 0 0 0 1 1 0.023370 0.000000
92HG HA 0 0 0 1 1 -0.035379 0.000000
103HG HA 0 0 0 1 1 -0.056946 0.000000
11 CD CC 0 1 0 1 1 0.095388 0.000000
12 OE1 OC 0 0 0 1 1 -0.526577 0.000000
13 OE2 OC 0 0 0 1 1 -0.515265 0.000000
14 C CC 0 1 0 1 1 0.036838 0.000000
15 O OC 0 0 0 1 1 -0.534769 0.000000
16 OXT OC 0 0 0 1 1 -0.524861 0.000000
1 2
1 3
3 4

41
src/data/charmm_x/MET_N.frg
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@ -3,26 +3,27 @@
# Atomic partial charges are crude guestimations
#
$MET_N
19
1 N NH3 0 0 1 1 0.114710 0.000000
22H HC 0 0 1 1 0.214756 0.000000
33H HC 0 0 1 1 0.199641 0.000000
44H HC 0 0 1 1 0.212340 0.000000
5 CA CT1 0 0 1 1 0.111169 0.000000
6 HA HB 0 0 1 1 0.021244 0.000000
7 CB CT2 0 0 1 1 0.003817 0.000000
82HB HA 0 0 1 1 0.007074 0.000000
93HB HA 0 0 1 1 0.051393 0.000000
10 CG CT2 0 0 1 1 -0.042239 0.000000
112HG HA 0 0 1 1 0.020552 0.000000
123HG HA 0 0 1 1 0.059976 0.000000
13 SD S 0 0 1 1 -0.112570 0.000000
14 CE CT3 0 0 1 1 -0.025640 0.000000
152HE HA 0 0 1 1 0.018357 0.000000
163HE HA 0 0 1 1 0.041025 0.000000
174HE HA 0 0 1 1 0.061081 0.000000
18 C C 2 1 1 1 0.266430 0.000000
19 O O 0 0 1 1 -0.223117 0.000000
19 1 1 0
MET_N
1 N NH3 0 0 0 1 1 0.114710 0.000000
22H HC 0 0 0 1 1 0.214756 0.000000
33H HC 0 0 0 1 1 0.199641 0.000000
44H HC 0 0 0 1 1 0.212340 0.000000
5 CA CT1 0 0 0 1 1 0.111169 0.000000
6 HA HB 0 0 0 1 1 0.021244 0.000000
7 CB CT2 0 0 0 1 1 0.003817 0.000000
82HB HA 0 0 0 1 1 0.007074 0.000000
93HB HA 0 0 0 1 1 0.051393 0.000000
10 CG CT2 0 0 0 1 1 -0.042239 0.000000
112HG HA 0 0 0 1 1 0.020552 0.000000
123HG HA 0 0 0 1 1 0.059976 0.000000
13 SD S 0 0 0 1 1 -0.112570 0.000000
14 CE CT3 0 0 0 1 1 -0.025640 0.000000
152HE HA 0 0 0 1 1 0.018357 0.000000
163HE HA 0 0 0 1 1 0.041025 0.000000
174HE HA 0 0 0 1 1 0.061081 0.000000
18 C C 2 1 0 1 1 0.266430 0.000000
19 O O 0 0 0 1 1 -0.223117 0.000000
1 2
1 3
1 4

7
src/data/charmm_x/Na.frg
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@ -2,6 +2,7 @@
# Atom types and connectivity were derived from coordinates
# Atomic partial charges are crude guestimations
#
$Na_M
1
1Na Na 0 0 1 1 1.000000 0.000000
$Na
1 1 1 0
Na
1Na Na 0 0 0 1 1 1.000000 0.000000

5
src/data/charmm_x/Na_M.frg
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@ -3,5 +3,6 @@
# Atomic partial charges are crude guestimations
#
$Na_M
1
1Na Na 0 0 1 1 1.000000 0.000000
1 1 1 0
Na_M
1Na Na 0 0 0 1 1 1.000000 0.000000