An automated framework for generating optimized partial charges for molecules from multipole moments.

PDBFixer fixes problems in PDB files

Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates

Plugin to list unused fixtures in your tests

Repository for the 2024 OpenFE industry benchmark efforts

Which atom is central in your improper torsion?

Literally Interpreting esPalOMA parameters

Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week

The GB99dms implicit solvent force field for proteins, plus scripts and data

The OpenMM Cookbook and Tutorials

a Hassle-Free Python Experience

Python bindings for TNG file format

A collection of modern/faster/saner alternatives to common unix commands.

Molecular simulation in Julia

Advanced toolkit for binding free energy calculations

Progress from the OpenMM-MACE hackathon

High Information Mapper (HiMap), successor of the Lead Optimization Mapper (LOMAP)

Molecular bloom filter tool

Talks and presentations given by group members

Friends don't let friends make certain types of data visualization - What are they and why are they bad.

Web cards/apps describing peptides

Matplotlib styles for scientific plotting

The fast conda package builder, based on mamba

The official repository for the AiiDA code

Reference implementation for the Balsa molecular line notation.