nrego

force_fields

custom gromacs force-fields - includes custom residues (e.g. hybrid residues for alchemical mutagenesis) as well as consistency tests

3Dmol.js

WebGL accelerated JavaScript molecular graphics library

dca_portfolio

gist

monte_carlo

Ising and generalized Potts model engines

nrego.github.io

qunit-once

Adds one time module setup and teardown support to QUnit

qunit-reporter-junit

A QUnit plugin for producing JUnit-style XML test reports.

sam_cnn

ssa-diffusion

A stochastic simulation alogorithm with diffusion

test_coul

test_vdw

three.js

JavaScript 3D library.

toy_systems

WebMol

Object-oriented JavaScript adapter library for online molecular visualization

webmol-doc-template

JSDoc template for WebMol.js documentation

westpa

WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis

westpa_old

My previous hack-ish changes to WESTPA code. Self sustained, but not linked to upstream