-
Notifications
You must be signed in to change notification settings - Fork 24
/
Copy pathX2K.frcmod
48 lines (40 loc) · 3.28 KB
/
X2K.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
Remark line goes here
MASS
BOND
ANGLE
DIHE
cc-cd-cf-cc 1 0.120 0.000 3.000 same as cc-cd-cf-c2, penalty score= 87.0
cc-cd-cf-ha 4 4.000 180.000 2.000 same as X -cf-cf-X , penalty score=136.0
na-cd-cf-cc 1 1.470 180.000 3.000 same as c2-ce-ce-na, penalty score=527.0
na-cd-cf-ha 4 4.000 180.000 2.000 same as X -cf-cf-X , penalty score=136.0
ca-cc-cf-cd 1 6.800 180.000 -2.000 same as ca-ce-cf-ca
ca-cc-cf-cd 1 1.360 0.000 -3.000 same as ca-ce-cf-ca
ca-cc-cf-cd 1 0.100 180.000 1.000 same as ca-ce-cf-ca, penalty score=223.0
c -cc-cf-cd 1 0.120 0.000 3.000 same as cc-cd-cf-c2, penalty score=472.0
ca-ca-cc-cf 1 0.585 180.000 2.000 same as ca-ca-ce-c2, penalty score=223.0
ca-ca-ns-hn 4 1.800 180.000 2.000 same as X -ca-n -X , penalty score= 0.0
ca-ca-nv-hn 4 4.200 180.000 2.000 same as X -ca-nh-X , penalty score= 0.0
cc-c -ns-ca 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0
o -c -ns-ca 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0
ca-ca-cc-c 1 0.585 180.000 2.000 same as ca-ca-ce-c2, penalty score=223.0
ca-cc-cf-ha 4 26.600 180.000 2.000 same as X -ce-cf-X , penalty score=136.0
c -cc-cf-ha 4 26.600 180.000 2.000 same as X -ce-cf-X , penalty score=136.0
cc-c -ns-hn 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
IMPROPER
c3-cc-cc-cd 1.1 180.0 2.0 Using the default value
cc-cd-cc-ha 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 38.9 (use general term))
c3-cc-cd-na 1.1 180.0 2.0 Using the default value
cd-cd-na-hn 1.1 180.0 2.0 Using general improper torsional angle X- X-na-hn, penalty score= 6.0)
cc-cf-cd-na 1.1 180.0 2.0 Using the default value
cc-cd-cf-ha 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 46.8 (use general term))
c -ca-cc-cf 1.1 180.0 2.0 Using the default value
ca-ca-ca-cc 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-nv 1.1 180.0 2.0 Using the default value
ca-hn-nv-hn 1.1 180.0 2.0 Using the default value
ca-ca-ca-ns 1.1 180.0 2.0 Using the default value
c -ca-ns-hn 1.1 180.0 2.0 Same as X -X -n -hn, penalty score= 6.0 (use general term))
cc-ns-c -o 10.5 180.0 2.0 Using general improper torsional angle X- X- c- o, penalty score= 6.0)
NONBON