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1. qmmm qmmm Public

   The codes and scripts related to QMMM calculations

   Python 2

2. 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

3. SVR_MBE_MLMC SVR_MBE_MLMC Public

   The codes of Machine learning based Monte Carlo simulation done by DGLab. The default water cluster size is decamer.

   R 1

4. 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

5. WE_sliding_windows WE_sliding_windows Public

   Python 1

6. MBC_MSM MBC_MSM Public

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

   Python 1 1