leeping

geomeTRIC

Geometry optimization code that includes the TRIC coordinate system

forcebalance

Systematic force field optimization.

OpenMM-MD

Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations

nanoreactor

Nanoreactor analysis codes (not yet released)

che155

CHE 155: Scientific Programming with Python

FreeSolv

Experimental and calculated small molecule hydration free energies

molssi-synthesis

GitHub repository for final tutorial of MolSSI workshop - synthesis of OpenMM, Python, and Git / GitHub

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

ansi

conda-recipes

conda build recipes for the Omnia project

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

crank

crank-legacy

deepbiologic

Deep Learning Tools for Design of Biologic Therapeutics

gaff2xml

glycam-9acsia

GLYCAM-compatible simulation parameters for 9-O-acetyl and 9-N-acetyl sialic acid

hydrogen-orbitals

Jupyter notebook for visualizing hydrogen orbitals.

leeping.github.io

mdtraj

A modern, open library for the analysis of molecular dynamics trajectories

openforcefield.org

openforcefield.org Hugo website source

openmm

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

openmm-webbuilder

JS/HTML5 webapp for setting up custom GPU-accelerated OpenMM molecular dynamics simulations.

OpenMMEnergyComparisons

Comparisons of energies and forces between OpenMM and other packages

ParmEd

Parameter/topology editor and molecular simulator

pdbfixer

PDBFixer fixes problems in PDB files

pyscf

Python module for quantum chemistry

qchem-utils

Utilities for working with Q-Chem

torsiondrive_examples

Examples for torsiondrive

water-validation

Scripts for validating properties of fixed-charge water models