davidlmobley

alchemical-analysis

ParmEd

Parameter/topology editor and molecular simulator

alchemical-best-practices

Best practice document for alchemical free energy calculations going to livecoms journal

benchmarkset

Benchmark sets for alchemical free energy calculations

conda-recipes

conda build recipes for the Omnia project

drug-computing

Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.

gbff

Tools for Bayesian forcefield development

LiquidBenchmark

mdtraj

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

open-forcefield-data

Datasets for open forcefield parameterization and development

open-forcefield-tools

Tools for open forcefield development

openmm

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

reorder-PDFs

Reorder pages in a PDF which is scanned so that even pages occur first and odds afterwards. Makes pages be in correct order.

smarty

SMARTS-based atom typing exploration tool

software-development

A primer on software development best practices for computational chemistry

yank-examples

Examples for use of YANK - getyank.org