-
Notifications
You must be signed in to change notification settings - Fork 24
/
Copy pathX85.frcmod
46 lines (38 loc) · 3.1 KB
/
X85.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
Remark line goes here
MASS
BOND
ANGLE
DIHE
ca-ca-nu-hn 4 4.200 180.000 2.000 same as X -ca-nh-X , penalty score= 0.0
c3-c3-nu-ca 6 0.000 0.000 2.000 same as X -c3-nh-X , penalty score= 0.0
nt-c -ca-ca 4 8.490 180.000 2.000 same as n -c -ca-ca, penalty score= 0.0
ca-c -nt-hn 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0
ca-c3-nu-ca 6 0.000 0.000 2.000 same as X -c3-nh-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
c3-c3-n3-c6 1 0.730 0.000 3.000 same as c3-c3-n3-c3, penalty score= 0.0
c6-c6-n3-c3 1 0.730 0.000 3.000 same as c3-c3-n3-c3, penalty score= 0.0
h1-c6-n3-c3 1 0.225 0.000 3.000 same as h1-c3-n3-c3, penalty score= 0.0
c6-c6-n3-c6 1 0.730 0.000 3.000 same as c3-c3-n3-c3, penalty score= 0.0
h1-c6-n3-c6 1 0.225 0.000 3.000 same as h1-c3-n3-c3, penalty score= 0.0
n3-c6-c6-os 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
h1-c6-c6-n3 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
h1-c6-c6-os 1 0.000 0.000 -3.000 same as h1-c3-c3-os
h1-c6-c6-os 1 0.250 0.000 1.000 same as h1-c3-c3-os, penalty score= 0.0
ca-c3-nu-hn 6 0.000 0.000 2.000 same as X -c3-nh-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
c3-c3-nu-hn 6 0.000 0.000 2.000 same as X -c3-nh-X , penalty score= 0.0
h1-c3-n3-c6 1 0.225 0.000 3.000 same as h1-c3-n3-c3, penalty score= 0.0
h1-c6-c6-h1 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
h1-c6-os-c6 1 0.337 0.000 3.000 same as h1-c3-os-c3, 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)
ca-ca-ca-nu 1.1 180.0 2.0 Using the default value
ca-ca-ca-no 1.1 180.0 2.0 Using the default value
c -ca-ca-ca 1.1 180.0 2.0 Using the default value
ca-nt-c -o 10.5 180.0 2.0 Using general improper torsional angle X- X- c- o, penalty score= 6.0)
c -hn-nt-hn 1.1 180.0 2.0 Same as X -X -n -hn, penalty score= 6.0 (use general term))
ca-o -no-o 1.1 180.0 2.0 Using the default value
c3-ca-nu-hn 1.1 180.0 2.0 Using the default value
ca-h4-ca-nb 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 44.3 (use general term))
NONBON