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1. openmm-ml openmm-ml Public

   Forked from openmm/openmm-ml

   High level API for using machine learning models in OpenMM simulations

   Python 1

2. MBC_MSM MBC_MSM Public

   Building merging bias corrected Markov state models (MBC-MSMs) with weighted ensemble (WE) simulation data

   Python 2 1

3. wepy_dev wepy_dev Public

   Forked from ADicksonLab/wepy

   Weighted Ensemble simulation framework in Python

   Python

4. MD_Interpret MD_Interpret Public

   A repository of python scripts to explore, analyze, visualize and interpret data from molecular dynamics trajectories.

   Python 1

5. TSE_REVO_MSM TSE_REVO_MSM Public

   Codes written by Samik Bose to (i) build the Markov state models from REVO data, (ii) extract the TS ensembles with REVO-MSM

   Python 1

6. Machine_Learning_Benchmark Machine_Learning_Benchmark Public

   All the codes and input files of the machine learning based force field project of DGLab.

   Python 1