openfreeenergy Goto Github PK

arsenic

cinnabar

Package for consistent reporting of relative free energy results

examplenotebooks

Notebooks demonstrating how to do simple tasks related to free energy calculations.

exorcist

Daemonless campaign-scale simulation orchestration

gufe

grand unified free energy by OpenFE

industrybenchmarks2024

Repository for the 2024 OpenFE industry benchmark efforts

kartograf

This is an package contains tools for setting up hybrid-topology FE calculations

konnektor

Algorithms for various Network Layouts and Tooling with FE Calculations

leadoptmap

Github fork of https://simtk.org/svn/leadoptmap/

lomap

Alchemical mutation scoring map

mmtf-python

The python implementation of the MMTF API, decoder and encoder.

ofe-sphinx-theme

Sphinx theme for Open Free Energy software based on the PyData theme.

openfe

The Open Free Energy toolkit

openfe-benchmarks

openfe-feedstock

A conda-smithy repository for openfe.

openfe_analysis

openfe_skunkworks

experimental toybox

openff-models

Helper classes for Pydantic compatibility in the OpenFF stack

openff-toolkit

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

openff-units

A common units module for the OpenFF software stack

openfreeenergy.github.io

openmm

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

openmmforcefields

CHARMM and AMBER forcefields for OpenMM (with small molecule support)

openmmtools

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

pdbinf

perses

Experiments with expanded ensembles to explore chemical space

protein-ligand-benchmark

Protein-Ligand Benchmark Dataset for Free Energy Calculations

rdkit

The official sources for the RDKit library

separatedtopologies

Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).

validation-benchmarks

Validation benchmark sets for free energy calculations