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classifier

conda-package-publish-action

Github Action to deploy conda package to Anaconda repository

cuda_chaos

CUDA code to iterate a range of dynamic systems which exhibit chaotic behaviour with Python API

fluorify

Computational fluorine scanning built on OpenMM with Python.

forcebalance

Systematic force field optimization.

harmonicbond_cuda2sycl

CUDA to SYCL conversion of the assembled bonded kernel from OpenMM

largescaleties

ligand-optimiser

Python optimisation of atomistic ligand charges to maximize receptor binding affinity

molecule-expander

odo

Recurrent neural network to generate compounds.

openmm

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

openmmtools

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

parmed

Parameter/topology editor and molecular simulator

reinvent

Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

rest_openmm

REST1 in OpenMM with sub system thermostating

rpob-ties-scan

software-building-instructions

Instructions for Building Software on Various Platforms

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

ties_analysis

Python package to perform analysis on output energies from TIES programs.

ties_md-feedstock

A conda-smithy repository for ties_md.

viridian_workflow

yank

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.