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ambermd_util

A collection of tools in bash to facilitate work using the AMBER molecular dynamics simulation package

besmarts

A toolkit for data-driven force field design based on binary-encoded SMARTS

besmarts-rtd

drug-computing

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

forcebalance

Systematic force field optimization.

grtool

Research-grade tool to study performance of threaded, GPU accelerated rigid rotation of 3D coordinates

misc

A place to store random software

oniom_from_vmd

A small utility to facilitate the creation of ONIOM inputs from Gaussian using VMD selections

openff-spellbook

Handy functionality for working with OpenFF data

openforcefield

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

pcurve

A multicore python implementation of a Boltzmann-weighted principal curve

qcfractal

A distributed compute and database platform for quantum chemistry.

quasi_regular_grids

Numerical Grid Generation Through Quasi-Lennard-Jones Potential

treedi

A simple tree-like interface of hashmap-like data to facilitate custom iteration and augmenting frozen data with further analysis

weighted-ensemble-milestoning