OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method

A conda-smithy repository for openmm-torch.

Repo for holding the conda-forge dependency graph and its introspection.

Neural network potentials based on graph neural networks and equivariant transformers

OpenMM plugin to define forces with neural networks

OpenMM plugin to interface with PLUMED

A conda-smithy repository for nnpops.

High throughput molecular dynamics simulations

High-performance operations for neural network potentials

A conda-smithy repository for openmm-atmmetaforce-plugin.

An OpenMM plugin that implements the Alchemical Transfer Potential

A conda-smithy repository for openmm-plumed.

Landing page for OpenMM

OpenMM is a toolkit for molecular simulation using high performance GPU code.

Accurate Neural Network Potential on PyTorch

Open Neural Network Exchange

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Libint is a high-performance library for computing Gaussian integrals in quantum mechanics

Miguel A.L. Marques's Exchange-correlation functionals for density-functional theory wrapped in CMake

Fast computation of a gaussian and its derivative on a grid

MATCH -- charmm typing tool

scikit-learn: machine learning in Python

Development version of plumed 2