s.setName('Frank') print 'New name:', t.getName() print "Done." print "Add a molecule to the System object ..." s.addMolecule() print "There are now", s.getNumMolecules(), "molelcules in the Topology." print "Done." print "Insert a molecule at position 1 ..." s.insertMolecule(1) print "There are now", s.getNumMolecules(), "molecules in the Topology." print "Done." print "Delete molecule 0 from the Topology...", s.delMolecule(0) print "Done." print '#########################################################' print '# Tests of the Topology.Topology.Topology methods #' print '#########################################################' topology = s.molecules[0] print "Add a particle." mass = 12.0 * units.amu topology.addParticle(mass) print 'Done.'
s.setName('Frank') print 'New name:', t.getName() print "Done." print "Add a molecule to the System object ..." s.addMolecule() print "There are now", s.getNumMolecules(), "molelcules in the Topology." print "Done." print "Insert a molecule at position 1 ..." s.insertMolecule(1) print "There are now", s.getNumMolecules(), "molecules in the Topology." print "Done." print "Delete molecule 0 from the Topology...", s.delMolecule(0) print "Done." print '#########################################################' print '# Tests of the Topology.Topology.Topology methods #' print '#########################################################' topology = s.molecules[0] print "Add a particle." mass = 12.0 * units.amu topology.addParticle(mass) print 'Done.' print "Add a NonbondedForce." nonbondedForce = NonbondedForce()