Gromacs
2024.4
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#include <gromacs/mdtypes/mdrunoptions.h>
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. | |