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
|
# the blocks are separated by empty lines
# comments are allowed
#
# one body - LJ-parameters and charge
CT 0.0028619844 3.50 0.000
C 0.0028619844 3.50 0.000
O 0.0073717780 3.12 -0.683
HC 0.0013009018 2.50 0.000
H1 0 0 0
# bonds
C -CT 13.75 1.522 JCC,7,(1986),230; AA
C -O 24.72 1.229 JCC,7,(1986),230; AA,CYT,GUA,THY,URA
CT-HC 14.74 1.090 changed from 331 bsd on NMA nmodes; AA, SUGARS
C -H1 14.74 1.090
# angles
CT-C -O 3.47 120.40
HC-CT-HC 1.52 109.50
CT-C -H1 3.04 117.00
# dihedrals
O -C -CT-HC 0.0 0.0 0.0 0.0
# cutoffs
C -CT 2.0
C -O 1.8
CT-HC 1.4
C -H1 1.4
C3-O1 1.8 # extra stuff, should not bother
|
