PDB().write(mols, "test0000.pdb")
space = PeriodicBox( (0,0,0), (10,10,10) )
switchfunc = HarmonicSwitchingFunction( 4.5, 4.0 )
ljff = InterLJFF(space, switchfunc)
ljff.add(mols)
ffields = ForceFields()
ffields.add(ljff)
all_mols = MoleculeGroup("all", mols)
system = System(all_mols, ffields)
system.setSpace(space)
mc = RigidBodyMC( UniformSampler(all_mols) )
mc.setMaximumTranslation( 0.1 * angstrom )
volmc = VolumeMove( MapAsMolecules(all_mols) )
volmc.setVolumeChangingFunction( UniformVolumeChange(50 * angstrom3) )
moves = WeightedMoves()
moves.add(mc, 125)
moves.add(volmc, 1)
for i in range(1,1001):
print("Running block %d" % i)
timer.start()
PDB().write(mols, "test0000.pdb")
space = PeriodicBox((0, 0, 0), (10, 10, 10))
switchfunc = HarmonicSwitchingFunction(4.5, 4.0)
ljff = InterLJFF(space, switchfunc)
ljff.add(mols)
ffields = ForceFields()
ffields.add(ljff)
all_mols = MoleculeGroup("all", mols)
system = System(all_mols, ffields)
system.setSpace(space)
mc = RigidBodyMC(UniformSampler(all_mols))
mc.setMaximumTranslation(0.1 * angstrom)
volmc = VolumeMove(MapAsMolecules(all_mols))
volmc.setVolumeChangingFunction(UniformVolumeChange(50 * angstrom3))
moves = WeightedMoves()
moves.add(mc, 125)
moves.add(volmc, 1)
for i in range(1, 1001):
print("Running block %d" % i)
timer.start()
