| # | Line 157 | Line 157 | void Symplectic::integrate( void ){ | |
|---|---|---|
| 157 | ||
| 158 | // initialize the forces the before the first step | |
| 159 | ||
| 160 | < | myFF->doForces(1); |
| 160 | > | myFF->doForces(1,0); |
| 161 | ||
| 162 | if( entry_plug->setTemp ){ | |
| 163 | ||
| # | Line 285 | Line 285 | void Symplectic::integrate( void ){ | |
| 285 | ||
| 286 | // calculate the forces | |
| 287 | ||
| 288 | < | myFF->doForces(calcPot); |
| 288 | > | myFF->doForces(calcPot, 0); |
| 289 | ||
| 290 | // move b | |
| 291 | ||
| # | Line 455 | Line 455 | void Symplectic::integrate( void ){ | |
| 455 | ||
| 456 | // calculate the forces | |
| 457 | ||
| 458 | < | myFF->doForces(calcPot); |
| 458 | > | myFF->doForces(calcPot,0); |
| 459 | ||
| 460 | for( i=0; i< nAtoms; i++ ){ | |
| 461 | ||
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |