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; |
189 |
|
MPIcheckPoint(); |
190 |
|
#endif // is_mpi |
191 |
|
|
192 |
< |
ndf = this->getNDF(); |
193 |
< |
ndfRaw = this->getNDFraw(); |
192 |
> |
this->ndf = this->getNDF(); |
193 |
> |
this->ndfRaw = this->getNDFraw(); |
194 |
|
|
195 |
|
} |
196 |
|
|