leeping Goto Github PK

ansi

bakerproteins

cctools

The Cooperative Computing Tools (cctools) enable large scale distributed computations to harness hundreds to thousands of machines from clusters, clouds, and grids.

che155

CHE 155: Scientific Programming with Python

conda-recipes

conda build recipes for the Omnia project

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

coolerator

"The coolerator was crammed with TV dinners and ginger ale." (Ice structure generator.)

crank

crank-legacy

deepbiologic

Deep Learning Tools for Design of Biologic Therapeutics

forcebalance

Systematic force field optimization.

freesolv

Experimental and calculated small molecule hydration free energies

gaff2xml

geometric

Geometry optimization code that includes the TRIC coordinate system

glycam-9acsia

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

gmx-qchem

Implementing Q-Chem interface into Gromacs

head-fake

hydrogen-orbitals

Jupyter notebook for visualizing hydrogen orbitals.

leeping.github.io

mdtraj

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

molssi-synthesis

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

msmbuilder

Extensible software for building Markov State Models for Biomolecular Conformational Dynamics https://msmbuilder.readthedocs.org

nanoreactor

Nanoreactor analysis codes (not yet released)

openbabel

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

openforcefield.org

openforcefield.org Hugo website source

openmm

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

openmm-md

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

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