88 |
|
the_extendedsystem = new ExtendedSystem( simnfo ); |
89 |
|
the_extendedsystem->setTargetTemp(the_globals->getTargetTemp()); |
90 |
|
the_extendedsystem->setTargetPressure(the_globals->getTargetPressure()); |
91 |
+ |
the_extendedsystem->setQmass(the_globals->getQmass()); |
92 |
+ |
the_extendedsystem->setTauRelax(the_globals->getTauRelax()); |
93 |
|
} else if ( !strcasecmp( ensemble, "NVT") ) { |
94 |
|
the_extendedsystem = new ExtendedSystem( simnfo ); |
95 |
|
the_extendedsystem->setTargetTemp(the_globals->getTargetTemp()); |
96 |
+ |
the_extendedsystem->setQmass(the_globals->getQmass()); |
97 |
|
} else if ( !strcasecmp( ensemble, "NVE") ) { |
98 |
|
} else { |
99 |
|
sprintf( painCave.errMsg, |