Description

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

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

gmx_bool	rerunConstructVsites = FALSE
	Re-construct virtual sites durin a rerun simulation.

gmx_bool	reproducible = FALSE
	Try to make the simulation binary reproducible.

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

AppendingBehavior	appendingBehavior = AppendingBehavior::Auto
	User option for appending.

CheckpointOptions	checkpointOptions
	Options for checkpointing th simulation.

int64_t	numStepsCommandline = -2
	Number of steps to run, -2 is use inputrec, -1 is infinite.

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

TimingOptions	timingOptions
	Options for timing the run.

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

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

ImdOptions	imdOptions
	Options for IMD.

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

int	verboseStepPrintInterval = 100
	If verbose=true, print remaining runtime at this step interval.

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

Public Attributes