[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/Symplectic.cpp

Comparing trunk/OOPSE/libmdtools/Symplectic.cpp (file contents):
Revision 475 by gezelter, Tue Apr 8 12:44:18 2003 UTC vs.
Revision 477 by gezelter, Tue Apr 8 14:34:30 2003 UTC

#	Line 243 \| Line 243 \| void Symplectic::integrate( void ){
243		for( tl=0; tl < n_loops; tl++ ){
244
245		if (!strcasecmp( entry_plug->ensemble, "NVT"))
246	<	myES->NoseHooverNVT( dt , tStats->getKinetic() );
246	>	myES->NoseHooverNVT( dt / 2.0 , tStats->getKinetic() );
247
248		for( j=0; j<nAtoms; j++ ){
249
#	Line 411 \| Line 411 \| void Symplectic::integrate( void ){
411
412
413		if (!strcasecmp( entry_plug->ensemble, "NVT"))
414	<	myES->NoseHooverNVT( dt , tStats->getKinetic() );
414	>	myES->NoseHooverNVT( dt / 2.0, tStats->getKinetic() );
415
416		if (!strcasecmp( entry_plug->ensemble, "NPT") )
417		myES->NoseHooverAndersonNPT( dt,
#	Line 446 \| Line 446 \| void Symplectic::integrate( void ){
446		trans_kE = 0.0;
447
448		if (!strcasecmp( entry_plug->ensemble, "NVT"))
449	<	myES->NoseHooverNVT( dt , tStats->getKinetic() );
449	>	myES->NoseHooverNVT( dt / 2.0, tStats->getKinetic() );
450
451		for( i=0; i<nAtoms; i++ ){
452
#	Line 589 \| Line 589 \| void Symplectic::integrate( void ){
589		}
590
591		if (!strcasecmp( entry_plug->ensemble, "NVT"))
592	<	myES->NoseHooverNVT( dt , tStats->getKinetic() );
592	>	myES->NoseHooverNVT( dt / 2.0, tStats->getKinetic() );
593
594		if (!strcasecmp( entry_plug->ensemble, "NPT") )
595		myES->NoseHooverAndersonNPT( dt,

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