parmed.openmm.NetCDFReporter

class parmed.openmm.NetCDFReporter(**kwargs)

NetCDFReporter prints a trajectory in NetCDF format

Methods

describeNextReport(simulation)	Get information about the next report this object will generate.
finalize()	Closes any open file
report(simulation, state)	Generate a report.

__init__(file, reportInterval, crds=True, vels=False, frcs=False)

Create a NetCDFReporter instance.

Parameters

filestr

Name of the file to write the trajectory to

reportIntervalint

How frequently to write a frame to the trajectory

crdsbool=True

Should we write coordinates to this trajectory? (Default True)

velsbool=False

Should we write velocities to this trajectory? (Default False)

frcsbool=False

Should we write forces to this trajectory? (Default False)

Methods

__init__(file, reportInterval[, crds, vels, …])	Create a NetCDFReporter instance.
describeNextReport(simulation)	Get information about the next report this object will generate.
finalize()	Closes any open file
report(simulation, state)	Generate a report.