adw62

Ligand-Optimiser

Python optimisation of atomistic ligand charges to maximize receptor binding affinity

Fluorify

Computational fluorine scanning built on OpenMM with Python.

REINVENT

Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

TIES_analysis

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

Classifier

forcebalance

Systematic force field optimization.

ODO

Recurrent neural network to generate compounds.

openmmtools

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

yank

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

cuda_chaos

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

HarmonicBond_CUDA2SYCL

CUDA to SYCL conversion of the assembled bonded kernel from OpenMM

conda-package-publish-action

Github Action to deploy conda package to Anaconda repository

LargeScaleTIES

Molecule-Expander

openmm

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

ParmEd

Parameter/topology editor and molecular simulator

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_md-feedstock

A conda-smithy repository for ties_md.

viridian_workflow