1parameters      ../params/oplsaa
2
3verbose
4#debug
5
6bondterm               NONE
7angleterm              NONE
8imptorterm             NONE
9torsionterm            NONE
10vdwterm                NONE
11
12spacegroup            P21/n
13#a-axis                3.604
14#b-axis                9.041
15#c-axis                6.994
16beta                 100.50
17
18a-axis       21.6240
19b-axis       27.1230
20c-axis       27.9760
21
22#cutoff                20.0
23
24ewald
25ewald-cutoff            9.0
26pme-order                 5
27pme-grid         16  30  24
28
29#
30#  OPLS-AA Charges for Formamide
31#
32
33charge        177      0.50
34charge        178     -0.50
35charge        179     -0.76
36charge        182      0.38
37charge        221      0.00
38
39#
40#  Multipoles for OPLS-AA Charges
41#
42
43mpole-12-scale         0.0
44mpole-13-scale         0.0
45mpole-14-scale         2.0
46mpole-15-scale         1.0
47
48#multipole   177  178  179         0.50
49                                  0.00   0.00   0.00
50                                  0.00
51                                  0.00   0.00
52                                  0.00   0.00   0.00
53#multipole   178  177  179        -0.50
54                                  0.00   0.00   0.00
55                                  0.00
56                                  0.00   0.00
57                                  0.00   0.00   0.00
58#multipole   179  182  182        -0.76
59                                  0.00   0.00   0.00
60                                  0.00
61                                  0.00   0.00
62                                  0.00   0.00   0.00
63#multipole   182  179  182         0.38
64                                  0.00   0.00   0.00
65                                  0.00
66                                  0.00   0.00
67                                  0.00   0.00   0.00
68#multipole   221  177  178         0.00
69                                  0.00   0.00   0.00
70                                  0.00
71                                  0.00   0.00
72                                  0.00   0.00   0.00
73