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1. NNP-MM NNP-MM Public

   Scripts to interface TorchANI NNP with NAMD

   Python 32 6

2. ACFCalculator ACFCalculator Public

   This code is used to calculate autocorrelations functions of time series calculated using molecular simulation codes like NAMD.

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3. MLXDM MLXDM Public

   Python 8 2

4. charmm-turbomole-examples charmm-turbomole-examples Public

   Example input files for CHARMM-TURBOMOLE QM/MM MD simulations.

   Python 5 3

5. charmm-conformation charmm-conformation Public

   A set of scripts to perform a conformation search using replica-exchange MD features of the CHARMM molecular modeling code.

   Shell 5 3

6. pyqueue pyqueue Public

   A python library for generating PBS scripts and submitting them to queue

   Python 4 1