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Commit 7a45cf24 authored by Peter Eastman's avatar Peter Eastman
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Added a StateDataReporter to the Python examples

parent a4bf2ceb
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examples/simulateAmber.py
View file @ 7a45cf24
from simtk.openmm.app import *
from simtk.openmm import *
from simtk.unit import *
from sys import stdout
prmtop = AmberPrmtopFile('input.prmtop')
inpcrd = AmberInpcrdFile('input.inpcrd')
......@@ -10,4 +11,5 @@ simulation = Simulation(prmtop.topology, system, integrator)
simulation.context.setPositions(inpcrd.positions)
simulation.minimizeEnergy()
simulation.reporters.append(PDBReporter('output.pdb', 1000))
simulation.reporters.append(StateDataReporter(stdout, 1000, step=True, potentialEnergy=True, temperature=True))
simulation.step(10000)
examples/simulatePdb.py
View file @ 7a45cf24
from simtk.openmm.app import *
from simtk.openmm import *
from simtk.unit import *
from sys import stdout
pdb = PDBFile('input.pdb')
forcefield = ForceField('amber99sb.xml', 'tip3p.xml')
......@@ -10,4 +11,5 @@ simulation = Simulation(pdb.topology, system, integrator)
simulation.context.setPositions(pdb.positions)
simulation.minimizeEnergy()
simulation.reporters.append(PDBReporter('output.pdb', 1000))
simulation.reporters.append(StateDataReporter(stdout, 1000, step=True, potentialEnergy=True, temperature=True))
simulation.step(10000)
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