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SimulatedAnnealing.py
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Example script for simulated annealing.
The heated structures are written to HINFiles.
One System has to be loaded before running the script
system = getComposites()[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
while counter < limit:
mds.simulateIterations(50)
mds.setReferenceTemperature(temperature) getMainControl().update(system)
counter = counter + 1
temperature = float(step) * float(counter)
counter = 0
temperature = endtemperature
while counter < heatlimit:
mds.simulateIterations(1000)
mds.setReferenceTemperature(temperature)
getMainControl().update(system)
outfile = HINFile("heating1_"+str(counter)+".hin", File.OUT)
outfile.write(system)
outfile.close()
counter = counter + 1
getMainControl().update(system)
counter = limit
temperature = endtemperature
while counter > 0:
mds.simulateIterations(50)
mds.setReferenceTemperature(temperature)
getMainControl().update(system)
counter = counter - 1
temperature = float(step) * float(counter)
getMainControl().update(system)
print ff.updateEnergy()
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
while counter < limit:
mds.simulateIterations(50)
mds.setReferenceTemperature(temperature) getMainControl().update(system)
counter = counter + 1
temperature = float(step) * float(counter)
counter = 0
temperature = endtemperature
while counter < heatlimit:
mds.simulateIterations(1000)
mds.setReferenceTemperature(temperature)
getMainControl().update(system)
outfile = HINFile("heating1_"+str(counter)+".hin", File.OUT)
outfile.write(system)
outfile.close()
counter = counter + 1
getMainControl().update(system)
counter = limit
temperature = endtemperature
while counter > 0:
mds.simulateIterations(50)
mds.setReferenceTemperature(temperature)
getMainControl().update(system)
counter = counter - 1
temperature = float(step) * float(counter)
getMainControl().update(system)
print ff.updateEnergy()
