-
Notifications
You must be signed in to change notification settings - Fork 24
/
Copy pathX3N.frcmod
72 lines (64 loc) · 5.43 KB
/
X3N.frcmod
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
63
64
65
66
67
68
69
Remark line goes here
MASS
BOND
ANGLE
DIHE
c -c3-nu-ca 6 0.000 0.000 2.000 same as X -c3-nh-X , penalty score= 0.0
c -c3-nu-hn 6 0.000 0.000 2.000 same as X -c3-nh-X , penalty score= 0.0
ca-ca-nu-hn 4 4.200 180.000 2.000 same as X -ca-nh-X , penalty score= 0.0
ca-ca-cc-na 4 4.390 180.000 2.000 same as ca-ca-ce-na, penalty score=136.0
ca-ca-cc-nd 4 4.000 180.000 -2.000 same as ca-ce-ce-n2
ca-ca-cc-nd 1 0.750 180.000 -3.000 same as ca-ce-ce-n2
ca-ca-cc-nd 1 0.820 180.000 1.000 same as ca-ce-ce-n2, penalty score=774.0
c3-c3-nu-ca 6 0.000 0.000 2.000 same as X -c3-nh-X , penalty score= 0.0
c3-c3-nu-hn 6 0.000 0.000 2.000 same as X -c3-nh-X , penalty score= 0.0
c3-c -nt-hn 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0
o -c -nt-hn 1 2.500 180.000 -2.000 same as o -c -n -hn
o -c -nt-hn 1 2.000 0.000 1.000 same as o -c -n -hn, penalty score= 0.0
nt-c -c3-c3 1 0.000 180.000 -4.000 same as n -c -c3-c3
nt-c -c3-c3 1 0.710 180.000 2.000 same as n -c -c3-c3, penalty score= 0.0
c5-c5-n -cd 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0
c3-c5-n -cd 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0
h1-c5-n -cd 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0
n -c5-c5-os 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
h1-c5-c5-n 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
f -c3-c5-n 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
h2-c3-c5-n 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
c5-c5-os-c 1 0.383 0.000 -3.000 same as c3-c3-os-c
c5-c5-os-c 1 0.800 180.000 1.000 same as c3-c3-os-c , penalty score= 0.0
f -c3-c5-c5 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
h2-c3-c5-c5 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
o -c -os-c5 1 2.700 180.000 -2.000 same as o -c -os-c3
o -c -os-c5 1 1.400 180.000 1.000 same as o -c -os-c3, penalty score= 0.0
c5-c5-n -c 1 0.650 180.000 -4.000 same as c3-c3-n -c
c5-c5-n -c 1 0.030 180.000 -3.000 same as c3-c3-n -c
c5-c5-n -c 1 2.260 0.000 1.000 same as c3-c3-n -c , penalty score= 0.0
c3-c5-n -c 1 0.650 180.000 -4.000 same as c3-c3-n -c
c3-c5-n -c 1 0.030 180.000 -3.000 same as c3-c3-n -c
c3-c5-n -c 1 2.260 0.000 1.000 same as c3-c3-n -c , penalty score= 0.0
h1-c5-n -c 1 0.000 180.000 2.000 same as h1-c3-n -c , penalty score= 0.0
c3-c5-c5-os 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
c3-c5-c5-h1 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
h1-c3-nu-hn 6 0.000 0.000 2.000 same as X -c3-nh-X , penalty score= 0.0
h1-c5-c5-os 1 0.000 0.000 -3.000 same as h1-c3-c3-os
h1-c5-c5-os 1 0.250 0.000 1.000 same as h1-c3-c3-os, penalty score= 0.0
h1-c5-c5-h1 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
f -c3-c5-h1 1 0.000 0.000 -3.000 same as f -c3-c3-h1
f -c3-c5-h1 1 0.190 0.000 1.000 same as f -c3-c3-h1, penalty score= 0.0
h2-c3-c5-h1 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
h1-c5-os-c 3 1.150 0.000 3.000 same as X -c3-os-X , penalty score= 0.0
IMPROPER
c3-nt-c -o 10.5 180.0 2.0 Using general improper torsional angle X- X- c- o, penalty score= 6.0)
ca-ca-ca-cc 1.1 180.0 2.0 Using the default value
ca-ca-ca-nu 1.1 180.0 2.0 Using the default value
ca-ca-ca-ha 1.1 180.0 2.0 Using general improper torsional angle X- X-ca-ha, penalty score= 6.0)
ca-ca-ca-os 1.1 180.0 2.0 Using the default value
c -hn-nt-hn 1.1 180.0 2.0 Same as X -X -n -hn, penalty score= 6.0 (use general term))
c3-ca-nu-hn 1.1 180.0 2.0 Using the default value
c3-cc-na-cc 1.1 180.0 2.0 Using the default value
ca-na-cc-nd 1.1 180.0 2.0 Using the default value
cc-n -cd-nd 1.1 180.0 2.0 Using the default value
cd-h4-cc-na 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 67.2 (use general term))
c -c5-n -cd 1.1 180.0 2.0 Using the default value
n -o -c -os 10.5 180.0 2.0 Same as X -X -c -o , penalty score= 24.5 (use general term))
NONBON