236 |
|
|
237 |
|
for( tl=0; tl < n_loops; tl++ ){ |
238 |
|
|
239 |
– |
if (!strcasecmp( entry_plug->ensemble, "NVT")) |
240 |
– |
myES->NoseHooverNVT( dt / 2.0 , tStats->getKinetic() ); |
239 |
|
|
240 |
|
for( j=0; j<nAtoms; j++ ){ |
241 |
|
|
334 |
|
} |
335 |
|
} |
336 |
|
|
337 |
+ |
if (!strcasecmp( entry_plug->ensemble, "NVT")) |
338 |
+ |
myES->NoseHooverNVT( dt / 2.0 , tStats->getKinetic() ); |
339 |
+ |
|
340 |
|
// calculate the forces |
341 |
|
|
342 |
|
myFF->doForces(calcPot, calcStress); |
441 |
|
rot_kE= 0.0; |
442 |
|
trans_kE = 0.0; |
443 |
|
|
443 |
– |
if (!strcasecmp( entry_plug->ensemble, "NVT")) |
444 |
– |
myES->NoseHooverNVT( dt / 2.0, tStats->getKinetic() ); |
445 |
– |
|
444 |
|
for( i=0; i<nAtoms; i++ ){ |
445 |
|
|
446 |
|
// velocity half step |
525 |
|
dAtom->setJz( ji[2] ); |
526 |
|
} |
527 |
|
} |
528 |
+ |
|
529 |
+ |
if (!strcasecmp( entry_plug->ensemble, "NVT")) |
530 |
+ |
myES->NoseHooverNVT( dt / 2.0, tStats->getKinetic() ); |
531 |
|
|
532 |
+ |
|
533 |
|
// calculate the forces |
534 |
|
|
535 |
|
myFF->doForces(calcPot,calcStress); |