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Don't store sgm files in SVN

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This commit is contained in:
Kurt Glaesmann 2009-07-16 17:43:35 +00:00
parent 3d822c9655
commit e7b65d6b02
3 changed files with 0 additions and 269 deletions
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40
src/data/amber_s/HSE.frg
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@ -1,40 +0,0 @@
# This is an automatically generated fragment file
# Atom types and connectivity were derived from coordinates
# Atomic partial charges are crude estimates
$HSE
17 1 1 0
HSE
1 N N 1 1 0 1 1 -0.340000 0.000000
2 HN H 0 0 0 1 1 0.270000 0.000000
3 CA CT 0 0 0 1 1 0.020000 0.000000
4 HA H1 0 0 0 1 1 0.050000 0.000000
5 NE2 NA 0 5 0 1 1 -0.410000 0.000000
6 HE2 H 0 0 0 1 1 0.270000 0.000000
7 CD2 CW 0 5 0 1 1 0.020000 0.000000
8 HD2 H4 0 0 0 1 1 0.050000 0.000000
9 ND1 NB 0 5 0 1 1 -0.140000 0.000000
10 CG CC 0 5 0 1 1 0.070000 0.000000
11 CE1 CR 0 5 0 1 1 0.090000 0.000000
12 HE1 H5 0 0 0 1 1 0.050000 0.000000
13 CB CT 0 0 0 1 1 -0.100000 0.000000
14 HB1 HC 0 0 0 1 1 0.050000 0.000000
15 HB2 HC 0 0 0 1 1 0.050000 0.000000
16 C C 4 1 0 1 1 0.570000 0.000000
17 O O 0 0 0 1 1 -0.570000 0.000000
1 2
1 3
3 4
3 13
3 16
5 6
5 7
5 11
7 8
7 10
9 10
9 11
10 13
11 12
13 14
13 15
16 17

209
src/data/amber_s/HSE.sgm
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@ -1,209 +0,0 @@
# This is an automatically generated segment file
# 06/22/09 12:39:57
4.600000
17 17 27 37 4 0 1 1
0.000000
1 N 1 1 0 1 1
N -0.340000 0.000000
2 HN 0 0 0 1 1
H 0.270000 0.000000
3 CA 0 0 0 1 1
CT 0.020000 0.000000
4 HA 0 0 0 1 1
H1 0.050000 0.000000
5 NE2 0 5 0 1 1
NA -0.410000 0.000000
6 HE2 0 0 0 1 1
H 0.270000 0.000000
7 CD2 0 5 0 1 1
CW 0.020000 0.000000
8 HD2 0 0 0 1 1
H4 0.050000 0.000000
9 ND1 0 5 0 1 1
NB -0.140000 0.000000
10 CG 0 5 0 1 1
CC 0.070000 0.000000
11 CE1 0 5 0 1 1
CR 0.090000 0.000000
12 HE1 0 0 0 1 1
H5 0.050000 0.000000
13 CB 0 0 0 1 1
CT -0.100000 0.000000
14 HB1 0 0 0 1 1
HC 0.050000 0.000000
15 HB2 0 0 0 1 1
HC 0.050000 0.000000
16 C 4 1 0 1 1
C 0.570000 0.000000
17 O 0 0 0 1 1
O -0.570000 0.000000
1 1 2 0 0
0.000000 0.00000E+00
2 1 3 0 0
0.000000 0.00000E+00
3 3 4 0 0
0.000000 0.00000E+00
4 3 13 0 0
0.000000 0.00000E+00
5 3 16 0 0
0.000000 0.00000E+00
6 5 6 0 0
0.000000 0.00000E+00
7 5 7 0 0
0.000000 0.00000E+00
8 5 11 0 0
0.000000 0.00000E+00
9 7 8 0 0
0.000000 0.00000E+00
10 7 10 0 0
0.000000 0.00000E+00
11 9 10 0 0
0.000000 0.00000E+00
12 9 11 0 0
0.000000 0.00000E+00
13 10 13 0 0
0.000000 0.00000E+00
14 11 12 0 0
0.000000 0.00000E+00
15 13 14 0 0
0.000000 0.00000E+00
16 13 15 0 0
0.000000 0.00000E+00
17 16 17 0 0
0.000000 0.00000E+00
1 2 1 3 0 0
0.000000 0.00000E+00
2 1 3 4 0 0
0.000000 0.00000E+00
3 1 3 13 0 0
0.000000 0.00000E+00
4 1 3 16 0 0
0.000000 0.00000E+00
5 4 3 13 0 0
0.000000 0.00000E+00
6 4 3 16 0 0
0.000000 0.00000E+00
7 13 3 16 0 0
0.000000 0.00000E+00
8 6 5 7 0 0
0.000000 0.00000E+00
9 6 5 11 0 0
0.000000 0.00000E+00
10 7 5 11 0 0
0.000000 0.00000E+00
11 5 7 8 0 0
0.000000 0.00000E+00
12 5 7 10 0 0
0.000000 0.00000E+00
13 8 7 10 0 0
0.000000 0.00000E+00
14 10 9 11 0 0
0.000000 0.00000E+00
15 7 10 9 0 0
0.000000 0.00000E+00
16 7 10 13 0 0
0.000000 0.00000E+00
17 9 10 13 0 0
0.000000 0.00000E+00
18 5 11 9 0 0
0.000000 0.00000E+00
19 5 11 12 0 0
0.000000 0.00000E+00
20 9 11 12 0 0
0.000000 0.00000E+00
21 3 13 10 0 0
0.000000 0.00000E+00
22 3 13 14 0 0
0.000000 0.00000E+00
23 3 13 15 0 0
0.000000 0.00000E+00
24 10 13 14 0 0
0.000000 0.00000E+00
25 10 13 15 0 0
0.000000 0.00000E+00
26 14 13 15 0 0
0.000000 0.00000E+00
27 3 16 17 0 0
0.000000 0.00000E+00
1 2 1 3 4 0 0
0 0.000000 0.00000E+00
2 2 1 3 13 0 0
0 0.000000 0.00000E+00
3 2 1 3 16 0 0
0 0.000000 0.00000E+00
4 1 3 13 10 0 0
0 0.000000 0.00000E+00
5 1 3 13 14 0 0
0 0.000000 0.00000E+00
6 1 3 13 15 0 0
0 0.000000 0.00000E+00
7 4 3 13 10 0 0
0 0.000000 0.00000E+00
8 4 3 13 14 0 0
0 0.000000 0.00000E+00
9 4 3 13 15 0 0
0 0.000000 0.00000E+00
10 16 3 13 10 0 0
0 0.000000 0.00000E+00
11 16 3 13 14 0 0
0 0.000000 0.00000E+00
12 16 3 13 15 0 0
0 0.000000 0.00000E+00
13 1 3 16 17 0 0
0 0.000000 0.00000E+00
14 4 3 16 17 0 0
0 0.000000 0.00000E+00
15 13 3 16 17 0 0
0 0.000000 0.00000E+00
16 6 5 7 8 0 0
0 0.000000 0.00000E+00
17 6 5 7 10 0 0
0 0.000000 0.00000E+00
18 11 5 7 8 0 0
0 0.000000 0.00000E+00
19 11 5 7 10 0 0
0 0.000000 0.00000E+00
20 6 5 11 9 0 0
0 0.000000 0.00000E+00
21 6 5 11 12 0 0
0 0.000000 0.00000E+00
22 7 5 11 9 0 0
0 0.000000 0.00000E+00
23 7 5 11 12 0 0
0 0.000000 0.00000E+00
24 5 7 10 9 0 0
0 0.000000 0.00000E+00
25 5 7 10 13 0 0
0 0.000000 0.00000E+00
26 8 7 10 9 0 0
0 0.000000 0.00000E+00
27 8 7 10 13 0 0
0 0.000000 0.00000E+00
28 11 9 10 7 0 0
0 0.000000 0.00000E+00
29 11 9 10 13 0 0
0 0.000000 0.00000E+00
30 10 9 11 5 0 0
0 0.000000 0.00000E+00
31 10 9 11 12 0 0
0 0.000000 0.00000E+00
32 7 10 13 3 0 0
0 0.000000 0.00000E+00
33 7 10 13 14 0 0
0 0.000000 0.00000E+00
34 7 10 13 15 0 0
0 0.000000 0.00000E+00
35 9 10 13 3 0 0
0 0.000000 0.00000E+00
36 9 10 13 14 0 0
0 0.000000 0.00000E+00
37 9 10 13 15 0 0
0 0.000000 0.00000E+00
1 7 11 5 6 0 0
0 0.000000 0.00000E+00
2 5 10 7 8 0 0
0 0.000000 0.00000E+00
3 13 7 10 9 0 0
0 0.000000 0.00000E+00
4 5 9 11 12 0 0
0 0.000000 0.00000E+00

20
src/data/charmm_x/charmm.par
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AMBER 95 parameter extensions: SPC/E water, GLYCAM93, Solvents
Electrostatic 1-4 scaling factor 0.833333
Relative dielectric constant 1.000000
Parameters epsilon R*
Atoms
HWS 1.00800 0.00000E+00 0.00000E+00 1 1111111111
1 0.00000E+00 0.00000E+00 TPS000106 Berendsen et al., JPC 91, 6269-6271 (1987)
OWS 15.99940 6.50168E-01 1.77661E-01 1 1111111111
8 3.25084E-01 1.77661E-01 TPS000106 Berendsen et al., JPC 91, 6269-6271 (1987)
Cross
Bonds
OWS -HWS 0.10000 0.46275E+06 tps000929 Berendsen et al., JPC 91, 6269-6271 (1987)
HWS -HWS 0.16667 0.46275E+06 tps000929 Berendsen et al., JPC 91, 6269-6271 (1987)
Angles
HWS -OWS -HWS 1.91061 8.36800E+02
Proper dihedrals
Improper dihedrals
Atom types
End