Description

Collection of all options of mdrun that are not processed separately.

Public Attributes
gmx_bool	rerun
	Re-compute energies, and possibly forces, for frames from an input tracjectory.

gmx_bool	rerunConstructVsites
	Re-construct virual sites durin a rerun simulation.

int	globalCommunicationInterval
	Request to do global communication at this interval in steps, -1 is determine from inputrec.

gmx_bool	reproducible
	Try to make the simulation binary reproducible.

gmx_bool	writeConfout
	Write confout.gro at the end of the run.

ContinuationOptions	continuationOptions
	Options for continuing a simulation from a checkpoint file.

CheckpointOptions	checkpointOptions
	Options for checkpointing th simulation.

gmx_int64_t	numStepsCommandline
	Number of steps to run, -2 is use inputrec, -1 is infinite.

real	maximumHoursToRun
	Maximum duration of this simulation in wall-clock hours, -1 is no limit.

TimingOptions	timingOptions
	Options for timing the run.

gmx_bool	tunePme
	If true and supported, will tune the PP-PME load balance.

gmx_bool	ntompOptionIsSet
	True if the user explicitly set the -ntomp command line option.

ImdOptions	imdOptions
	Options for IMD.

gmx_bool	verbose
	Increase the verbosity level in the logging and/or stdout/stderr.

int	verboseStepPrintInterval
	If verbose=true, print remaining runtime at this step interval.

The documentation for this struct was generated from the following file:

Public Member Functions