226 |
|
if( c_is_constrained ){ |
227 |
|
for(i = 0; i < n_loops; i++){ |
228 |
|
|
229 |
– |
if (!strcasecmp( entry_plug->ensemble, "NVT")) |
230 |
– |
myES->NoseHooverNVT( dt / 2.0 , tStats->getKinetic() ); |
229 |
|
|
230 |
|
// fill R, V, and F arrays and RATTLE in fortran |
231 |
|
|
262 |
|
c_atoms[j]->set_vz(Vz[j]); |
263 |
|
} |
264 |
|
|
265 |
+ |
if (!strcasecmp( entry_plug->ensemble, "NVT")) |
266 |
+ |
myES->NoseHooverNVT( dt / 2.0 , tStats->getKinetic() ); |
267 |
+ |
|
268 |
|
// calculate the forces |
269 |
|
|
270 |
|
myFF->doForces(calcPot,calcStress); |
336 |
|
else{ |
337 |
|
for(i = 0; i < n_loops; i++){ |
338 |
|
|
338 |
– |
if (!strcasecmp( entry_plug->ensemble, "NVT")) |
339 |
– |
myES->NoseHooverNVT( dt / 2.0, tStats->getKinetic() ); |
339 |
|
|
340 |
|
move_a( dt ); |
341 |
+ |
|
342 |
+ |
if (!strcasecmp( entry_plug->ensemble, "NVT")) |
343 |
+ |
myES->NoseHooverNVT( dt / 2.0, tStats->getKinetic() ); |
344 |
|
|
345 |
|
// calculate the forces |
346 |
|
|