kevinjuan25

public-apis

A collective list of free APIs

openmm

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

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

gromacs

Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.

packmol

Packmol - Initial configurations for molecular dynamics simulations

openmm-torch

OpenMM plugin to define forces with neural networks

GenIce

A swiss army knife to generate proton-disordered ice structures.

accelerated_sampling_with_autoencoder

Accelerated sampling framework with autoencoder-based method

azure-functions