Redesign Science

AlphaSpace2

Protein surface topographical mapping tool

cvpack

Useful Collective Variables for OpenMM

fep-benchmark-public

foldingathome_adaptive

Scripts to run adaptive sampling on Folding@home

badges

blues

Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling

foldingathome_analysis

Large-scale analysis scripts for Folding@home data

foldingathome_setup

h5pyd

h5py distributed - Python client library for HDF Rest API

hsds

Cloud-native, service based access to HDF data

openmm-cpp-forces

Platform-agnostic OpenMM Forces

chempropDocker

Message Passing Neural Networks for Molecule Property Prediction docker image

easytrajh5

kubernetes-event-exporter

Export Kubernetes events to multiple destinations with routing and filtering

mdtrajx

MDtrajx is a forked version of MDtraj, includes additional functionality such as integrated parmed object.

rs_public_install

Minimal public installer for first time users