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root/group/trunk/OOPSE/libmdtools/Verlet.cpp
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Comparing trunk/OOPSE/libmdtools/Verlet.cpp (file contents):
Revision 475 by gezelter, Tue Apr 8 12:44:18 2003 UTC vs.
Revision 478 by gezelter, Tue Apr 8 14:39:40 2003 UTC

# Line 202 | Line 202 | void Verlet::integrate( void ){
202    DumpWriter*  dump_out = new DumpWriter( entry_plug );
203  
204    // the first time integrate is called, the forces need to be initialized
205 –
205    
206    myFF->doForces(1,1);
207    
# Line 226 | Line 225 | void Verlet::integrate( void ){
225      for(i = 0; i < n_loops; i++){
226        
227        if (!strcasecmp( entry_plug->ensemble, "NVT"))
228 <        myES->NoseHooverNVT( dt , tStats->getKinetic() );
229 <
228 >        myES->NoseHooverNVT( dt / 2.0 , tStats->getKinetic() );
229 >      
230        // fill R, V, and F arrays and RATTLE in fortran
231 <
231 >      
232        for( j=0; j<c_natoms; j++ ){
233 <
233 >        
234          Rx[j] = c_atoms[j]->getX();
235          Ry[j] = c_atoms[j]->getY();
236          Rz[j] = c_atoms[j]->getZ();
# Line 303 | Line 302 | void Verlet::integrate( void ){
302        }
303        
304        if (!strcasecmp( entry_plug->ensemble, "NVT"))
305 <        myES->NoseHooverNVT( dt , tStats->getKinetic() );
306 <
305 >        myES->NoseHooverNVT( dt / 2.0, tStats->getKinetic() );
306 >      
307        if (!strcasecmp( entry_plug->ensemble, "NPT") )
308          myES->NoseHooverAndersonNPT( dt,
309                                       tStats->getKinetic(),
# Line 333 | Line 332 | void Verlet::integrate( void ){
332      for(i = 0; i < n_loops; i++){
333  
334        if (!strcasecmp( entry_plug->ensemble, "NVT"))
335 <        myES->NoseHooverNVT( dt , tStats->getKinetic() );
335 >        myES->NoseHooverNVT( dt / 2.0, tStats->getKinetic() );
336      
337        move_a( dt );
338        
# Line 346 | Line 345 | void Verlet::integrate( void ){
345        move_b( dt );
346  
347        if (!strcasecmp( entry_plug->ensemble, "NVT"))
348 <        myES->NoseHooverNVT( dt , tStats->getKinetic() );
348 >        myES->NoseHooverNVT( dt / 2.0 , tStats->getKinetic() );
349  
350        if (!strcasecmp( entry_plug->ensemble, "NPT") )
351          myES->NoseHooverAndersonNPT( dt,

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