226 |
|
for(i = 0; i < n_loops; i++){ |
227 |
|
|
228 |
|
if (!strcasecmp( entry_plug->ensemble, "NVT")) |
229 |
< |
myES->NoseHooverNVT( dt , tStats->getKinetic() ); |
230 |
< |
|
229 |
> |
myES->NoseHooverNVT( dt / 2.0 , tStats->getKinetic() ); |
230 |
> |
|
231 |
|
// fill R, V, and F arrays and RATTLE in fortran |
232 |
< |
|
232 |
> |
|
233 |
|
for( j=0; j<c_natoms; j++ ){ |
234 |
< |
|
234 |
> |
|
235 |
|
Rx[j] = c_atoms[j]->getX(); |
236 |
|
Ry[j] = c_atoms[j]->getY(); |
237 |
|
Rz[j] = c_atoms[j]->getZ(); |
303 |
|
} |
304 |
|
|
305 |
|
if (!strcasecmp( entry_plug->ensemble, "NVT")) |
306 |
< |
myES->NoseHooverNVT( dt , tStats->getKinetic() ); |
307 |
< |
|
306 |
> |
myES->NoseHooverNVT( dt / 2.0, tStats->getKinetic() ); |
307 |
> |
|
308 |
|
if (!strcasecmp( entry_plug->ensemble, "NPT") ) |
309 |
|
myES->NoseHooverAndersonNPT( dt, |
310 |
|
tStats->getKinetic(), |
333 |
|
for(i = 0; i < n_loops; i++){ |
334 |
|
|
335 |
|
if (!strcasecmp( entry_plug->ensemble, "NVT")) |
336 |
< |
myES->NoseHooverNVT( dt , tStats->getKinetic() ); |
336 |
> |
myES->NoseHooverNVT( dt / 2.0, tStats->getKinetic() ); |
337 |
|
|
338 |
|
move_a( dt ); |
339 |
|
|
346 |
|
move_b( dt ); |
347 |
|
|
348 |
|
if (!strcasecmp( entry_plug->ensemble, "NVT")) |
349 |
< |
myES->NoseHooverNVT( dt , tStats->getKinetic() ); |
349 |
> |
myES->NoseHooverNVT( dt / 2.0 , tStats->getKinetic() ); |
350 |
|
|
351 |
|
if (!strcasecmp( entry_plug->ensemble, "NPT") ) |
352 |
|
myES->NoseHooverAndersonNPT( dt, |