-
Notifications
You must be signed in to change notification settings - Fork 24
/
Copy pathX0U.frcmod
34 lines (26 loc) · 1.83 KB
/
X0U.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
Remark line goes here
MASS
BOND
ANGLE
DIHE
nc-cd-ss-ca 2 3.200 180.000 2.000 same as n2-c2-ss-ca, penalty score=319.0
nv-cd-ss-ca 2 2.200 180.000 2.000 same as X -c2-ss-X , penalty score=232.0
ca-ca-os-c6 1 1.660 180.000 2.000 same as ca-ca-os-c3, penalty score= 0.0
c6-c6-os-ca 3 1.150 0.000 3.000 same as X -c3-os-X , penalty score= 0.0
os-c6-c6-os 1 0.500 0.000 -3.000 same as os-c3-c3-os
os-c6-c6-os 1 0.900 0.000 -2.000 same as os-c3-c3-os
os-c6-c6-os 1 0.180 0.000 1.000 same as os-c3-c3-os, 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
nc-cd-nv-hn 4 4.200 180.000 2.000 same as X -cd-nh-X , penalty score= 0.0
ss-cd-nv-hn 4 4.200 180.000 2.000 same as X -cd-nh-X , 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-ca 3 1.150 0.000 3.000 same as X -c3-os-X , penalty score= 0.0
IMPROPER
cd-hn-nv-hn 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-ca-ca-nc 1.1 180.0 2.0 Using the default value
ca-ca-ca-ss 1.1 180.0 2.0 Using the default value
nc-nv-cd-ss 1.1 180.0 2.0 Using the default value
NONBON