parmed.openmm.RestartReporter

class parmed.openmm.RestartReporter(**kwargs)

Use a reporter to handle writing restarts at specified intervals.

Parameters

filestr

Name of the file to write the restart to.

reportIntervalint

Number of steps between writing restart files

write_multiplebool=False

Either write a separate restart each time (appending the step number in the format .# to the file name given above) if True, or overwrite the same file each time if False

netcdfbool=False

Use the Amber NetCDF restart file format

write_velocitiesbool=True

Write velocities to the restart file. You can turn this off for passing in, for instance, a minimized structure.

Methods

describeNextReport(simulation)	Get information about the next report this object will generate.
finalize()	No-op here
report(sim, state)	Generate a report.

__init__(file, reportInterval, write_multiple=False, netcdf=False, write_velocities=True)

Initialize self. See help(type(self)) for accurate signature.

Methods

__init__(file, reportInterval[, …])	Initialize self.
describeNextReport(simulation)	Get information about the next report this object will generate.
finalize()	No-op here
report(sim, state)	Generate a report.