Stars
ML-based molecular representation models using PyTorch
An example of how to write a plugin for OpenMM
A PyTorch OpenMM plugin to generate forces for Flexible Topology simulations
WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
A free, open-source tool for modeling chemical reaction networks in Python
A new logP predictor method using GSG and NNs
Provides a function to measure the energy usage of another function.
Challenge details, inputs, and results for the SAMPL7 series of challenges
Weighted Ensemble simulation framework in Python
Multi-Atom Structure/Selection Toolkit with Interaction Capabilities