Python System.delMolecule示例

示例#1

文件： testSystem.py 项目： choderalab/mmtools

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.'

示例#2

文件： testSystem.py 项目： zhenglz/mmtools

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()