152 |
|
fInfo.SIM_uses_LJ = useLJ; |
153 |
|
fInfo.SIM_uses_sticky = useSticky; |
154 |
|
//fInfo.SIM_uses_sticky = 0; |
155 |
< |
//fInfo.SIM_uses_dipoles = useDipole; |
156 |
< |
fInfo.SIM_uses_dipoles = 0; |
155 |
> |
fInfo.SIM_uses_dipoles = useDipole; |
156 |
> |
//fInfo.SIM_uses_dipoles = 0; |
157 |
|
//fInfo.SIM_uses_RF = useReactionField; |
158 |
|
fInfo.SIM_uses_RF = 0; |
159 |
|
fInfo.SIM_uses_GB = useGB; |
163 |
|
|
164 |
|
isError = 0; |
165 |
|
|
166 |
– |
// fInfo; |
167 |
– |
// n_atoms; |
168 |
– |
// identArray; |
169 |
– |
// n_exclude; |
170 |
– |
// excludes; |
171 |
– |
// nGlobalExcludes; |
172 |
– |
// globalExcludes; |
173 |
– |
// isError; |
174 |
– |
|
166 |
|
setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excl, |
167 |
< |
&nGlobalExcludes, globalExcludes, &isError ); |
167 |
> |
&nGlobalExcludes, globalExcludes, molMembershipArray, |
168 |
> |
&isError ); |
169 |
|
|
170 |
|
if( isError ){ |
171 |
|
|