dps grompp

Build a DROPPS run-input file from structure, topology, and simulation parameters.

Synopsis and options

usage: dps grompp [-h] -f FILE -p FILE -m FILE -o FILE

Build a DROPPS run-input file from structure, topology, and simulation parameters.

Input:
  -f FILE, --structure FILE
                        Input structure file (.pdb) containing the initial coordinates and box.
                        (required)
  -p FILE, --topology FILE
                        Input system topology file (.top) referencing the required ITP files.
                        (required)
  -m FILE, --parameter FILE
                        Input molecular-dynamics parameter file (.mdp). (required)

Output:
  -o FILE, --output FILE
                        Output DROPPS run-input file (.tpr); the extension is added if omitted.
                        (required)

Parameters:
  -h, --help            Show this help message and exit.

Examples:
  dps grompp -f system.pdb -p system.top -m md.mdp -o run.tpr

Note

This page is generated from the DROPPS 1.0 argument parser. Run dps grompp -h in the installed environment for the same reference at the command line.