Pinned

1. mstk Public

   High-throughput molecular simulation toolkit

   Python 5 1

2. openmm-velocityVerlet Public

   OpenMM plugin for simulating electrochemical systems

   C++ 7 1

3. mdlearn Public

   Machine learning of liquid properties with graph neural network

   Jupyter Notebook 1

4. gentil Public

   Graph neural network for molecular simulation

   Python

5. ffoptimizer Public archive

   Forked from sungroup-sjtu/AIMS_FFOpt

   Automatically optimize the parameters for TEAM Force Field

   Python