-
Notifications
You must be signed in to change notification settings - Fork 24
/
Copy pathX0B.frcmod
65 lines (57 loc) · 4.83 KB
/
X0B.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
Remark line goes here
MASS
BOND
ANGLE
DIHE
cc-cd-ss-cd 1 2.430 180.000 1.000 same as cd-cc-ss-c2, penalty score=254.0
ca-ca-cd-nc 4 4.000 180.000 -2.000 same as ca-ce-ce-n2
ca-ca-cd-nc 1 0.750 180.000 -3.000 same as ca-ce-ce-n2
ca-ca-cd-nc 1 0.820 180.000 1.000 same as ca-ce-ce-n2, penalty score=780.0
nc-cd-ss-cd 2 3.200 180.000 2.000 same as n2-c2-ss-ca, penalty score=406.0
ca-cd-ss-cd 1 2.430 180.000 1.000 same as cd-cc-ss-c2, penalty score=254.0
c3-cd-ss-cd 2 2.200 180.000 2.000 same as X -c2-ss-X , penalty score=232.0
ca-c3-n8-hn 6 1.800 0.000 3.000 same as X -c3-n3-X , penalty score= 0.0
ca-ca-cd-ss 4 2.800 180.000 2.000 same as X -c2-ca-X , penalty score=232.0
c6-c6-ca-ca 1 0.240 180.000 2.000 same as c3-c3-ca-ca, penalty score= 0.0
hc-c6-ca-ca 1 0.000 0.000 1.000 same as hc-c3-ca-ca, penalty score= 0.0
c6-c6-c6-ca 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
ca-c6-c6-hc 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
ca-ca-ce-c6 1 0.600 180.000 2.000 same as ca-ca-ce-c3, penalty score= 0.0
ca-ca-ce-n2 4 4.000 180.000 -2.000 same as ca-ce-ce-n2
ca-ca-ce-n2 1 0.750 180.000 -3.000 same as ca-ce-ce-n2
ca-ca-ce-n2 1 0.820 180.000 1.000 same as ca-ce-ce-n2, penalty score=551.0
c6-c6-c6-ce 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
c6-c6-c6-hc 1 0.130 0.000 3.000 same as c3-c3-c3-hc, penalty score= 0.0
c6-c6-ce-ca 1 0.372 0.000 3.000 same as c3-c3-cc-ca, penalty score=136.0
c6-c6-ce-n2 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=136.0
c6-ce-n2-nu 2 1.600 180.000 2.000 same as X -ce-ne-X , penalty score=160.5
ca-ce-n2-nu 2 1.600 180.000 2.000 same as X -ce-ne-X , penalty score=160.5
ce-n2-nu-cc 2 5.600 180.000 2.000 same as X -n2-nh-X , penalty score= 0.0
ce-n2-nu-hn 2 5.600 180.000 2.000 same as X -n2-nh-X , penalty score= 0.0
ss-cc-nu-n2 4 4.200 180.000 2.000 same as X -cc-nh-X , penalty score= 0.0
nd-cc-nu-n2 4 4.200 180.000 2.000 same as X -cc-nh-X , penalty score= 0.0
nu-cc-ss-ca 2 2.200 180.000 2.000 same as X -c2-ss-X , penalty score=232.0
nd-cc-ss-ca 2 3.200 180.000 2.000 same as n2-c2-ss-ca, penalty score=319.0
h1-c3-n8-hn 6 1.800 0.000 3.000 same as X -c3-n3-X , penalty score= 0.0
hc-c6-c6-hc 1 0.120 0.000 3.000 same as hc-c3-c3-hc, penalty score= 0.0
ce-c6-c6-hc 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
hc-c6-ce-ca 1 0.260 180.000 3.000 same as c2-c2-c3-hc, penalty score=324.0
hc-c6-ce-n2 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=136.0
ss-cc-nu-hn 4 4.200 180.000 2.000 same as X -cc-nh-X , penalty score= 0.0
nd-cc-nu-hn 4 4.200 180.000 2.000 same as X -cc-nh-X , penalty score= 0.0
IMPROPER
cc-o -c -o 1.1 180.0 2.0 Using general improper torsional angle X- o- c- o, penalty score= 3.0)
c -cd-cc-nc 1.1 180.0 2.0 Using the default value
c3-cc-cd-ss 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-ca-ca-ha 1.1 180.0 2.0 Using general improper torsional angle X- X-ca-ha, penalty score= 6.0)
ca-nc-cd-ss 1.1 180.0 2.0 Using the default value
ca-ca-ca-cd 1.1 180.0 2.0 Same as c2-ca-ca-ca, penalty score= 21.3)
c6-ca-ca-ca 1.1 180.0 2.0 Using the default value
ca-ca-ca-ce 1.1 180.0 2.0 Same as c2-ca-ca-ca, penalty score= 61.9)
c6-ca-ce-n2 1.1 180.0 2.0 Same as c3-ca-ca-n2, penalty score=308.0)
cc-hn-nu-n2 1.1 180.0 2.0 Using the default value
nd-nu-cc-ss 1.1 180.0 2.0 Using the default value
ca-ca-ca-ss 1.1 180.0 2.0 Using the default value
ca-ca-ca-nd 1.1 180.0 2.0 Using the default value
NONBON