molsysmt.thirds.openmm.reporters.H5MSMReporter

class molsysmt.thirds.openmm.reporters.H5MSMReporter(file, reportInterval, steps, selection='all', topology=True, time=True, box=True, coordinates=True, velocities=False, potentialEnergy=False, kineticEnergy=False, temperature=False, includeInitialContext=True, constantReportInterval=True, constantStepSize=True, constantBox=True, compression='lzf', compression_opts=None, int_precision='single', float_precision='single', auto_close=False, syntax='MolSysMT')

__init__(file, reportInterval, steps, selection='all', topology=True, time=True, box=True, coordinates=True, velocities=False, potentialEnergy=False, kineticEnergy=False, temperature=False, includeInitialContext=True, constantReportInterval=True, constantStepSize=True, constantBox=True, compression='lzf', compression_opts=None, int_precision='single', float_precision='single', auto_close=False, syntax='MolSysMT')

Methods

__init__(file, reportInterval, steps[, ...])
close()
describeNextReport(simulation)
report(simulation, state)