-
Notifications
You must be signed in to change notification settings - Fork 24
/
Copy pathXBR.frcmod
52 lines (44 loc) · 3.73 KB
/
XBR.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
Remark line goes here
MASS
BOND
ANGLE
DIHE
ca-ca-cc-cd 1 0.585 180.000 2.000 same as ca-ca-ce-c2, penalty score=223.0
ca-ca-cc-c6 1 0.600 180.000 2.000 same as ca-ca-ce-c3, penalty score=136.0
c6-c6-cc-ca 1 0.372 0.000 3.000 same as c3-c3-cc-ca, penalty score= 0.0
hc-c6-cc-ca 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score= 0.0
n3-c6-cd-cc 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score= 0.0
ca-c6-cd-cc 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score= 0.0
h1-c6-cd-cc 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score= 0.0
c6-c6-cc-cd 1 0.157 180.000 3.000 same as c3-c3-cc-cd, penalty score= 0.0
hc-c6-cc-cd 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score= 0.0
cd-c6-n3-c6 6 1.800 0.000 3.000 same as X -c3-n3-X , penalty score= 0.0
cd-c6-n3-c3 6 1.800 0.000 3.000 same as X -c3-n3-X , penalty score= 0.0
cd-c6-ca-ca 6 0.000 0.000 2.000 same as X -c3-ca-X , penalty score= 0.0
n3-c6-cd-na 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score= 0.0
ca-c6-cd-na 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score= 0.0
h1-c6-cd-na 6 0.000 0.000 3.000 same as X -c3-cd-X , 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
c3-c3-n3-c6 1 0.730 0.000 3.000 same as c3-c3-n3-c3, 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
n3-c6-ca-ca 6 0.000 0.000 2.000 same as X -c3-ca-X , penalty score= 0.0
cc-c6-c6-n3 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
hc-c6-c6-n3 1 0.100 0.000 3.000 same as hc-c3-c3-n3, 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
ca-c6-n3-c6 6 1.800 0.000 3.000 same as X -c3-n3-X , penalty score= 0.0
ca-c6-n3-c3 6 1.800 0.000 3.000 same as X -c3-n3-X , penalty score= 0.0
h1-c6-ca-ca 6 0.000 0.000 2.000 same as X -c3-ca-X , penalty score= 0.0
cc-c6-c6-h1 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
h1-c6-c6-hc 9 1.400 0.000 3.000 same as X -c3-c3-X , 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-na 1.1 180.0 2.0 Using the default value
ca-ca-ca-cc 1.1 180.0 2.0 Using the default value
c6-ca-cc-cd 1.1 180.0 2.0 Using the default value
c6-cc-cd-na 1.1 180.0 2.0 Using the default value
ca-cd-na-hn 1.1 180.0 2.0 Using general improper torsional angle X- X-na-hn, penalty score= 6.0)
c3-o -c -o 1.1 180.0 2.0 Using general improper torsional angle X- o- c- o, penalty score= 3.0)
c6-ca-ca-ca 1.1 180.0 2.0 Using the default value
NONBON