-
Notifications
You must be signed in to change notification settings - Fork 24
/
Copy path22T.frcmod
56 lines (48 loc) · 4.12 KB
/
22T.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
Remark line goes here
MASS
BOND
ANGLE
DIHE
ca-ca-os-c5 1 1.660 180.000 2.000 same as ca-ca-os-c3, penalty score= 0.0
ns-c -ca-ca 4 8.490 180.000 2.000 same as n -c -ca-ca, penalty score= 0.0
ca-c -ns-cc 1 0.000 0.000 1.000 same as ca-c -n -cc, penalty score= 0.0
ca-c -ns-hn 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0
ca-ca-cd-cc 1 3.770 180.000 2.000 same as ca-ca-ce-cc, penalty score=142.0
ca-ca-cd-ha 4 2.800 180.000 2.000 same as X -c2-ca-X , penalty score=232.0
cd-cc-ns-c 4 6.600 180.000 2.000 same as X -n -cc-X , penalty score= 0.0
h4-cc-ns-c 4 6.600 180.000 2.000 same as X -n -cc-X , penalty score= 0.0
o -c -ns-cc 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0
o -c -ns-hn 1 2.500 180.000 -2.000 same as o -c -n -hn
o -c -ns-hn 1 2.000 0.000 1.000 same as o -c -n -hn, penalty score= 0.0
c5-c5-os-ca 3 1.150 0.000 3.000 same as X -c3-os-X , penalty score= 0.0
h1-c5-os-ca 3 1.150 0.000 3.000 same as X -c3-os-X , penalty score= 0.0
n7-c5-c5-os 9 1.400 0.000 3.000 same as X -c3-c3-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
c5-c5-c5-os 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
hc-c5-c5-os 1 0.000 0.000 -3.000 same as hc-c3-c3-os
hc-c5-c5-os 1 0.250 0.000 1.000 same as hc-c3-c3-os, penalty score= 0.0
c5-c5-n7-c5 1 0.140 0.000 3.000 same as c3-c3-n7-c3, penalty score= 0.0
c5-c5-n7-hn 1 0.217 0.000 3.000 same as c3-c3-n3-hn, penalty score= 0.0
c5-c5-c5-n7 1 0.210 0.000 3.000 same as c3-c3-c3-n3, penalty score= 0.0
c5-c5-c5-h1 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
c5-c5-c5-c5 1 0.520 0.000 3.000 same as c3-c3-c3-c3, penalty score= 0.0
c5-c5-c5-hc 1 0.130 0.000 3.000 same as c3-c3-c3-hc, penalty score= 0.0
cd-cc-ns-hn 4 6.600 180.000 2.000 same as X -n -cc-X , penalty score= 0.0
h4-cc-ns-hn 4 6.600 180.000 2.000 same as X -n -cc-X , penalty score= 0.0
h1-c5-c5-n7 9 1.400 0.000 3.000 same as X -c3-c3-X , 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
h1-c5-c5-hc 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
h1-c5-n7-c5 1 0.215 0.000 3.000 same as h1-c3-n7-c3, penalty score= 0.0
h1-c5-n7-hn 6 1.800 0.000 3.000 same as X -c3-n3-X , penalty score= 0.0
hc-c5-c5-n7 1 0.100 0.000 3.000 same as hc-c3-c3-n3, penalty score= 0.0
IMPROPER
ca-ca-ca-ha 1.1 180.0 2.0 Using general improper torsional angle X- X-ca-ha, penalty score= 6.0)
c -ca-ca-ca 1.1 180.0 2.0 Using the default value
ca-ns-c -o 10.5 180.0 2.0 Using general improper torsional angle X- X- c- o, penalty score= 6.0)
c -cc-ns-hn 1.1 180.0 2.0 Same as X -X -n -hn, penalty score= 6.0 (use general term))
cd-h4-cc-ns 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 67.2 (use general term))
ca-ca-ca-cd 1.1 180.0 2.0 Using the default value
ca-ca-ca-os 1.1 180.0 2.0 Using the default value
ca-cc-cd-ha 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 38.9 (use general term))
NONBON