| 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 | 
  | 
 |