def restart(self, self_md):
     WriteOutput.restart(self) 
     self.write_log_message("MD starts at {0:%Y-%m-%d %H:%M:%S}\n".format(self.time_start))
     at_start, positions_qm, velocities_qm, positions_mm, velocities_mm = \
             restart_md_qmmm(self.file_restart)  
     self_md.set_elaptime(at_start) 
     self_md.mol.set_positions(positions); self_md.mol.set_velocities(velocities) 
     self_md.mol_mm.set_positions(positions_mm); self_md.mol_mm.set_velocities(velocities_mm) 
示例#2
0
 def restart(self, self_md):
     restart_md_qmmm(self_md, self.file_restart)