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OpenMM-Slurm-Ensemble
OpenMM-Slurm-Ensemble PublicThis repository contains the scripts/workflow components needed to launch arbitrarily large ensembles of molecular dynamics simulations with openMM (with GPUs), submitting jobs to Slurm.
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Auto-align
Auto-align PublicPython implementation of code to align protein by weighting the most stable residues higher than more flexible ones
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- Amber-Frontier-Ensemble Public
weinsteinlab/Amber-Frontier-Ensemble’s past year of commit activity - Rare-Event-Detection Public
weinsteinlab/Rare-Event-Detection’s past year of commit activity - OpenMM-Slurm-Ensemble Public
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.
weinsteinlab/OpenMM-Slurm-Ensemble’s past year of commit activity - Split_Water_Segnames Public
weinsteinlab/Split_Water_Segnames’s past year of commit activity - mega_CV_maker Public
Algorithm to identify protein distances in MD simulations that differentiate classes of ensembles
weinsteinlab/mega_CV_maker’s past year of commit activity
