simulateCharmm.py

from simtk.openmm.app import *
from simtk.openmm import *
from simtk.unit import *
from sys import stdout, exit, stderr

# Read the PSF
psf = CharmmPsfFile('ala_ala_ala.psf')

# Get the coordinates from the PDB
pdb = PDBFile('ala_ala_ala.pdb')

# Load the parameter set.
params = CharmmParameterSet('charmm22.rtf', 'charmm22.par')

# NOTICE:
# -------
# The CHARMM 22 parameter set is out-of-date and NOT recommended for general
# use. It is included here as an illustrative example, but for production
# simulations you should download the latest versions of the force fields at
# http://mackerell.umaryland.edu/CHARMM_ff_params.html

# Instantiate the system
system = psf.createSystem(params, nonbondedMethod=NoCutoff, constraints=HBonds)
integrator = BAOABLangevinIntegrator(300*kelvin, 1/picosecond, 0.004*picoseconds)
simulation = Simulation(psf.topology, system, integrator)
simulation.context.setPositions(pdb.getPositions())
simulation.minimizeEnergy()
simulation.reporters.append(PDBReporter('ch_output.pdb', 1000))
simulation.reporters.append(
        StateDataReporter(stdout, 1000, step=True, potentialEnergy=True,
                          temperature=True)
)
simulation.step(10000)