Topic: "dl-poly-simulation"
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.
Language: Shell - Size: 13.7 KB - Last synced at: over 1 year ago - Pushed at: over 4 years ago - Stars: 0 - Forks: 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.
Language: Python - Size: 11.7 KB - Last synced at: over 1 year ago - Pushed at: over 4 years ago - Stars: 0 - Forks: 0
MeganStalker/Restart_DL_POLY_Simulations
This shell script restarts DL_POLY simulations - enabling simulations to be run over multiple jobs.
Language: Shell - Size: 6.84 KB - Last synced at: over 1 year ago - Pushed at: over 4 years ago - Stars: 0 - Forks: 0