dps rerun

Re-evaluate configurational observables from an XTC trajectory.

Synopsis and options

usage: dps rerun [-h] -s FILE -f FILE -o FILE [--terms TERMS [TERMS ...]] [-b START_TIME]
                 [-e END_TIME] [-dt DELTA_TIME] [--strain STRAIN] [--platform PLATFORM]
                 [--precision {single,mixed,double}] [--device DEVICE] [--threads THREADS]

Re-evaluate configurational observables from an XTC trajectory.

Input:
  -s FILE, --run-input FILE
                        Input DROPPS run file (.tpr). (required)
  -f FILE, --input FILE
                        Input coordinate trajectory (.xtc). (required)

Output:
  -o FILE, --output FILE
                        Output rerun energy file (.edr). (required)

Parameters:
  -h, --help            Show this help message and exit.
  --terms TERMS [TERMS ...]
                        Configurational terms to calculate. Defaults to potential energy, box
                        lengths, volume, and density.
  -b START_TIME, --start-time START_TIME
                        First trajectory time, in ps. (default: None)
  -e END_TIME, --end-time END_TIME
                        Last trajectory time, in ps. (default: None)
  -dt DELTA_TIME, --delta-time DELTA_TIME
                        Approximate frame interval, in ps. (default: None)
  --strain STRAIN       Finite-difference strain for configurational pressure terms. (default:
                        0.0003)
  --platform PLATFORM   OpenMM platform name, or auto. (default: auto)
  --precision {single,mixed,double}
                        OpenMM energy-evaluation precision. (default: double)
  --device DEVICE       CUDA/OpenCL device index, or auto. (default: auto)
  --threads THREADS     CPU threads; 0 uses the OpenMM default. (default: 0)

Examples:
  dps rerun -s run.tpr -f run.xtc -o rerun.edr

Note

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