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atom-openmm

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

cf-graph-countyfair

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

conda-match

MATCH -- charmm typing tool

gau2grid

Fast computation of a gaussian and its derivative on a grid

htmd

High throughput molecular dynamics simulations

libint

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

libxc

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

nnpops

High-performance operations for neural network potentials

nnpops-feedstock

A conda-smithy repository for nnpops.

onnx

Open Neural Network Exchange

openmm

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

openmm-atmmetaforce-plugin

An OpenMM plugin that implements the Alchemical Transfer Potential

openmm-atmmetaforce-plugin-feedstock

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

openmm-org

Landing page for OpenMM

openmm-plumed

OpenMM plugin to interface with PLUMED

openmm-plumed-feedstock

A conda-smithy repository for openmm-plumed.

openmm-torch

OpenMM plugin to define forces with neural networks

openmm-torch-feedstock

A conda-smithy repository for openmm-torch.

plumed-pybias

PyBias: PLUMED plug-in with embeded Python

plumed2

Development version of plumed 2

psi4

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

pytorch-cifar

scikit-learn

scikit-learn: machine learning in Python

torchani

Accurate Neural Network Potential on PyTorch

torchmd-net

Neural network potentials based on graph neural networks and equivariant transformers