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# example script for simulated annealing
# output heated structures as Hinfile
# one system has to be loaded before calling the script
if getSystems() == []:
print "No System loaded! aborting..:"
system = getSystem(0)
ff = getMolecularStructure().getForceField()
ff.setup(system)
ssm = SnapShotManager()
mds = CanonicalMD()
mds.setup(ff, ssm)
mds.setTimeStep(0.001)
mds.setReferenceTemperature(0)
time = 0
starttemperature = 0
endtemperature = 600
temperature = 0
counter = 0
step = 1.
limit = 600
heatlimit = 1050
step = float(endtemperature - starttemperature) / float(limit)
temperature = starttemperature
for counter in range(0, limit):
mds.simulateIterations(50)
mds.setReferenceTemperature(temperature)
getMainControl().update(system)
getMainControl().processEvents(2000)
temperature = float(step) * float(counter)
temperature = endtemperature
for counter in range(0, heatlimit):
mds.simulateIterations(1000)
mds.setReferenceTemperature(temperature)
getMainControl().update(system)
getMainControl().processEvents(2000)
outfile = HINFile("heating1_"+str(counter)+".hin", File.MODE_OUT)
outfile.write(system)
outfile.close()
getMainControl().update(system)
temperature = endtemperature
for counter in range(limit, 0):
mds.simulateIterations(50)
mds.setReferenceTemperature(temperature)
getMainControl().update(system)
getMainControl().processEvents(2000)
temperature = float(step) * float(counter)
getMainControl().update(system)
print ff.updateEnergy()
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