system_qmff = system.forceFields().forceField(qmff.ID())
new_molpro.addToQM(system_qmff.molecules(qmff.groups().qm()))
new_molpro.addToMM(system_qmff.molecules(qmff.groups().mm()),
{new_molpro.parameters().coulomb(): "charges"})
print("QM energy = %f, new molproff = %f" % \
( system.forceFields().forceField(qmff.ID()).energy(),
new_molpro.energy() ))
qmff.change(system.forceFields().molecules())
print("qmff == %f" % qmff.energy())
# get the RDFs
rdfmonitor = system.monitors().monitor(Symbol("RDF"))
rdf = rdfmonitor.getRDF(oxygen, oxygen)
print("OXYGEN-OXYGEN")
for point in rdf.normalise():
print("%f %f" % point)
print("\nOXYGEN-HYDROGEN")
rdf = rdfmonitor.getRDF(oxygen, hydrogen)
for point in rdf.normalise():
print("%f %f" % point)
new_molpro.setMolproExe(qmff.molproExe())
new_molpro.setEnergyOrigin(qmff.energyOrigin())
system_qmff = system.forceFields().forceField(qmff.ID())
new_molpro.addToQM(system_qmff.molecules(qmff.groups().qm()))
new_molpro.addToMM(system_qmff.molecules(qmff.groups().mm()), {new_molpro.parameters().coulomb(): "charges"})
print("QM energy = %f, new molproff = %f" % (system.forceFields().forceField(qmff.ID()).energy(), new_molpro.energy()))
qmff.change(system.forceFields().molecules())
print("qmff == %f" % qmff.energy())
# get the RDFs
rdfmonitor = system.monitors().monitor(Symbol("RDF"))
rdf = rdfmonitor.getRDF(oxygen, oxygen)
print("OXYGEN-OXYGEN")
for point in rdf.normalise():
print("%f %f" % point)
print("\nOXYGEN-HYDROGEN")
rdf = rdfmonitor.getRDF(oxygen, hydrogen)
for point in rdf.normalise():
print("%f %f" % point)
system = System(groups, ffields, monitors)
mc = RigidBodyMC(UniformSampler(solute))
mc.setTemperature(25 * celsius)
mc.setMaximumTranslation(0.3 * angstrom)
#for i in range(0,50):
# moves = system.run(mc, 10000)
#
# mc = moves.moves()[0].clone()
# print "%d accepted, %d rejected, ratio = %f %%" % \
# (mc.nAccepted(), mc.nRejected(), 100 * mc.acceptanceRatio())
#
# print system.monitors().monitor(ffields.total()).average()
mtsmc = MTSMC(mc, e_fast.function(), 500)
mtsmc.setEnergyComponent(e_slow.function())
for i in range(0, 5000):
moves = system.run(mtsmc, 20)
mtsmc = moves.moves()[0].clone()
print("%d accepted, %d rejected, ratio = %f %%" % \
(mtsmc.nAccepted(), mtsmc.nRejected(), 100 * mtsmc.acceptanceRatio()))
print("AVGENERGY: %f" %
system.monitors().monitor(ffields.total()).average())
print("ENERGY: %f" % system.forceFields().energy())
sys.stdout.flush()
system = System(groups, ffields, monitors)
mc = RigidBodyMC( UniformSampler(solute) )
mc.setTemperature( 25 * celsius )
mc.setMaximumTranslation( 0.3 * angstrom )
#for i in range(0,50):
# moves = system.run(mc, 10000)
#
# mc = moves.moves()[0].clone()
# print "%d accepted, %d rejected, ratio = %f %%" % \
# (mc.nAccepted(), mc.nRejected(), 100 * mc.acceptanceRatio())
#
# print system.monitors().monitor(ffields.total()).average()
mtsmc = MTSMC(mc, e_fast.function(), 500)
mtsmc.setEnergyComponent(e_slow.function())
for i in range(0,5000):
moves = system.run(mtsmc, 20)
mtsmc = moves.moves()[0].clone()
print("%d accepted, %d rejected, ratio = %f %%" % \
(mtsmc.nAccepted(), mtsmc.nRejected(), 100 * mtsmc.acceptanceRatio()))
print("AVGENERGY: %f" % system.monitors().monitor(ffields.total()).average())
print("ENERGY: %f" % system.forceFields().energy())
sys.stdout.flush()
