dl-poly-simulation

There are 3 repositories under dl-poly-simulation topic.

• MeganStalker / Restart_DL_POLY_Simulations

  This shell script restarts DL_POLY simulations - enabling simulations to be run over multiple jobs.

  dl-poly-simulationjob-submissionrestart-script
  Language:Shell 0

• MeganStalker / Stitch_up_DL_POLY_Simulations

  This shell script concatenates and checks for corruption in the output files generated by performing a DL_POLY simulation and restarted using the restart.sh script.

  dl-poly-simulationrestart-scriptstatistical-analysis
  Language:Shell 0

• MeganStalker / Visualise_DL_POLY_Convergence

  This bundle of shell and python scripts aims to help determine whether or not a given DL_POLY simulation has converged.

  dl-poly-simulationstatistical-analysisplots-graphs
  Language:Python 0