-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathLIG1-isomer.prm
62 lines (56 loc) · 4.71 KB
/
LIG1-isomer.prm
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
* Parameters generated by analogy by
* CHARMM General Force Field (CGenFF) program version 2.5.1
*
! Penalties lower than 10 indicate the analogy is fair; penalties between 10
! and 50 mean some basic validation is recommended; penalties higher than
! 50 indicate poor analogy and mandate extensive validation/optimization.
BONDS
CG311 NG301 200.00 1.4500 ! lig , from CG321 NG301, penalty= 4
ANGLES
CG2O2 CG311 NG301 43.70 110.00 ! lig , from CG2O2 CG311 NG321, penalty= 1.8
CG321 CG311 NG301 43.70 112.20 ! lig , from CG321 CG311 NG321, penalty= 1.8
NG301 CG311 HGA1 32.40 109.50 50.00 2.13000 ! lig , from NG311 CG314 HGA1, penalty= 1.6
NG301 CG321 NG311 90.00 113.00 ! lig , from NG311 CG321 NG311, penalty= 0.6
CG2R61 NG301 CG311 56.61 114.00 ! lig , from CG2R61 NG301 CG321, penalty= 0.6
CG311 NG301 CG321 70.00 112.00 ! lig , from CG321 NG301 CG321, penalty= 0.6
DIHEDRALS
OG2D1 CG2O2 CG311 NG301 0.0000 6 180.00 ! lig , from OG2D1 CG2O2 CG311 NG321, penalty= 1.8
OG302 CG2O2 CG311 NG301 0.0000 6 180.00 ! lig , from OG311 CG2O2 CG311 NG321, penalty= 16.8
NG301 CG2R61 CG2R61 SG3O2 2.4000 2 180.00 ! lig , from NG311 CG2R61 CG2R61 SG3O2, penalty= 0.6
CG2R61 CG2R61 NG301 CG311 1.5000 2 180.00 ! lig , from CG2R61 CG2R61 NG301 CG321, penalty= 0.6
CG2R61 CG2R61 NG301 CG311 0.1500 4 0.00 ! lig , from CG2R61 CG2R61 NG301 CG321, penalty= 0.6
CG2O2 CG311 CG321 SG311 0.2000 3 0.00 ! lig , from CG2O1 CG311 CG321 SG311, penalty= 2.5
NG301 CG311 CG321 SG311 0.6000 1 0.00 ! lig , from NG321 CG321 CG321 SG311, penalty= 5.8
NG301 CG311 CG321 SG311 0.2000 2 180.00 ! lig , from NG321 CG321 CG321 SG311, penalty= 5.8
NG301 CG311 CG321 SG311 0.3000 3 0.00 ! lig , from NG321 CG321 CG321 SG311, penalty= 5.8
NG301 CG311 CG321 HGA2 0.1600 3 0.00 ! lig , from NG321 CG311 CG321 HGA2, penalty= 1.8
CG2O2 CG311 NG301 CG2R61 2.0000 1 180.00 ! lig , from CG2D1 CG321 NG311 CG2R64, penalty= 41
CG2O2 CG311 NG301 CG2R61 0.3000 3 180.00 ! lig , from CG2D1 CG321 NG311 CG2R64, penalty= 41
CG2O2 CG311 NG301 CG321 2.0000 1 0.00 ! lig , from CG2O2 CG321 NG311 CG321, penalty= 9
CG2O2 CG311 NG301 CG321 1.8000 2 0.00 ! lig , from CG2O2 CG321 NG311 CG321, penalty= 9
CG2O2 CG311 NG301 CG321 0.5000 3 0.00 ! lig , from CG2O2 CG321 NG311 CG321, penalty= 9
CG321 CG311 NG301 CG2R61 0.4400 1 180.00 ! lig , from CG311 CG321 NG301 CG2R61, penalty= 4.6
CG321 CG311 NG301 CG2R61 0.0300 2 0.00 ! lig , from CG311 CG321 NG301 CG2R61, penalty= 4.6
CG321 CG311 NG301 CG2R61 0.0100 3 0.00 ! lig , from CG311 CG321 NG301 CG2R61, penalty= 4.6
CG321 CG311 NG301 CG321 1.4200 1 180.00 ! lig , from CG321 CG321 NG301 CG321, penalty= 4
CG321 CG311 NG301 CG321 0.8200 2 0.00 ! lig , from CG321 CG321 NG301 CG321, penalty= 4
CG321 CG311 NG301 CG321 1.0200 3 0.00 ! lig , from CG321 CG321 NG301 CG321, penalty= 4
HGA1 CG311 NG301 CG2R61 0.0000 3 180.00 ! lig , from HGA2 CG321 NG301 CG2R61, penalty= 4
HGA1 CG311 NG301 CG321 0.1000 3 0.00 ! lig , from HGA2 CG321 NG301 CG321, penalty= 4
NG311 CG321 NG301 CG2R61 2.5000 1 180.00 ! lig , from NG311 CG321 NG311 CG2R61, penalty= 5
NG311 CG321 NG301 CG2R61 1.5000 2 0.00 ! lig , from NG311 CG321 NG311 CG2R61, penalty= 5
NG311 CG321 NG301 CG2R61 0.5000 3 0.00 ! lig , from NG311 CG321 NG311 CG2R61, penalty= 5
NG311 CG321 NG301 CG311 1.4200 1 180.00 ! lig , from CG321 CG321 NG301 CG321, penalty= 39.6
NG311 CG321 NG301 CG311 0.8200 2 0.00 ! lig , from CG321 CG321 NG301 CG321, penalty= 39.6
NG311 CG321 NG301 CG311 1.0200 3 0.00 ! lig , from CG321 CG321 NG301 CG321, penalty= 39.6
HGA2 CG321 NG301 CG311 0.1000 3 0.00 ! lig , from HGA2 CG321 NG301 CG321, penalty= 0.6
NG301 CG321 NG311 SG3O2 1.4000 1 180.00 ! lig , from NG311 CG321 NG311 SG3O2, penalty= 0.6
NG301 CG321 NG311 SG3O2 0.5000 2 0.00 ! lig , from NG311 CG321 NG311 SG3O2, penalty= 0.6
NG301 CG321 NG311 SG3O2 0.1000 3 0.00 ! lig , from NG311 CG321 NG311 SG3O2, penalty= 0.6
NG301 CG321 NG311 HGP1 0.1000 3 0.00 ! lig , from NG311 CG321 NG311 HGP1, penalty= 0.6
CG2D1 CG321 SG311 CG321 1.0918 1 180.00 ! lig , from CG2R61 CG321 SG311 CG321, penalty= 21
CG2D1 CG321 SG311 CG321 0.7549 3 0.00 ! lig , from CG2R61 CG321 SG311 CG321, penalty= 21
CG311 CG321 SG311 CG321 0.2400 1 180.00 ! lig , from CG321 CG321 SG311 CG321, penalty= 0.6
CG311 CG321 SG311 CG321 0.3700 3 0.00 ! lig , from CG321 CG321 SG311 CG321, penalty= 0.6
IMPROPERS
END