26 |
|
|
27 |
|
//calc rCut and rList |
28 |
|
|
29 |
< |
entry_plug->rCut = 2.5 * bigSigma; |
30 |
< |
if(entry_plug->rCut > (entry_plug->boxL[0] / 2.0)) |
31 |
< |
entry_plug->rCut = entry_plug->boxL[0] / 2.0; |
32 |
< |
if(entry_plug->rCut > (entry_plug->boxL[1] / 2.0)) |
33 |
< |
entry_plug->rCut = entry_plug->boxL[1] / 2.0; |
34 |
< |
if(entry_plug->rCut > (entry_plug->boxL[2] / 2.0)) |
35 |
< |
entry_plug->rCut = entry_plug->boxL[2] / 2.0; |
36 |
< |
|
37 |
< |
entry_plug->rList = entry_plug->rCut + 1.0; |
38 |
< |
|
29 |
> |
entry_plug->setRcut( 2.5 * bigSigma ); |
30 |
|
} |
31 |
|
|
32 |
|
void ForceFields::doForces( int calcPot, int calcStress ){ |