parmed.openmm.MdcrdReporter

class parmed.openmm.MdcrdReporter(**kwargs)

MdcrdReporter prints a trajectory in ASCII Amber format. This reporter will be significantly slower than binary file reporters (like DCDReporter or NetCDFReporter).

Parameters

filestr

Name of the file to write the trajectory to

reportIntervalint

Number of steps between writing trajectory frames

crdsbool=True

Write coordinates to this trajectory file?

velsbool=False

Write velocities to this trajectory file?

frcsbool=False

Write forces to this trajectory file?

Notes

You can only write one of coordinates, forces, or velocities to a mdcrd file.

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)

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

Methods

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