Command-line

usage: gmak [-h] [-v] [--validate] [--gmx GMXPATH] [--gnp NPROCS]
            [--restart BINPATH] [--custom]
            INPUT

gmak is a tool for the optimization of force-field parameters aided by a grid-
based mapping of the parameter-search space and by the use of surrogate
models. The optimization targets the reproduction of reference (experimental
or theoretical) values of (bio)physical properties. gmak also serves as a tool
for the visualization and quantification of the influence of the force-field
parameters on the target properties.

positional arguments:
  INPUT              The path of the input file.

optional arguments:
  -h, --help         show this help message and exit
  -v, --version      show program's version number and exit
  --validate         Activate validation mode.
  --gmx GMXPATH      Path of the gmx binary. If not given, it is inferred
                     using the command `which'.
  --gnp NPROCS       Number of parallel threads used in GROMACS simulations
                     (option `-nt' of `mdrun').
  --restart BINPATH  Path of the binary state file.
  --custom           Read the customization settings from a file named
                     `custom.py' in the current directory.