Published February 10, 2023 | Version v1.0.1
Software Open

weinsteinlab/OpenMM-Slurm-Ensemble: Release for Zenodo

Creators

  • 1. Weill Cornell Medicine

Description

This repository contains the scripts/workflow components needed to launch arbitrarily large ensembles of molecular dynamics simulations with openMM (with GPUs), submitting jobs to Slurm.

Files

weinsteinlab/OpenMM-Slurm-Ensemble-v1.0.1.zip

Files (25.8 MB)

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Additional details

Related works

Is supplement to
https://github.com/weinsteinlab/OpenMM-Slurm-Ensemble/tree/v1.0.1 (URL)