| 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 |
|
|