mattwthompson
Senior Research Software Engineer @openforcefield @omsf, formerly @shirtsgroup at UC Boulder and Cummings Group at Vanderbilt @mosdef-hub
Open Molecular Software FoundationIowa City, IA
Pinned Repositories
calculator
A simple Python package including a simple calculator class
dotfiles
Collection of assorted doftfiles
ilforcefields
Library of ionic liquid forcefields for use in molecular simulation
qmd
in silico generation of carbide-derived carbons
scattering
Functions for analyzing molecular simulations according to scattering experiments
umbrella
Scripts to prepare and analyze umbrella sampling simulations in GROMACS
openff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
openff-toolkit
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
mattwthompson's Repositories
mattwthompson/alchemiscale-feedstock
A conda-smithy repository for alchemiscale.
mattwthompson/ambertools-feedstock
A conda-smithy repository for ambertools.
mattwthompson/conda-forge-repodata-patches-feedstock
A conda-smithy repository for conda-forge-repodata-patches.
mattwthompson/DASH-tree
Partial Charge assignment for Molecular Dynamics
mattwthompson/de-forcefields-feedstock
A conda-smithy repository for de-forcefields.
mattwthompson/forcebalance
Systematic force field optimization.
mattwthompson/foyer
A package for atom-typing as well as applying and disseminating forcefields
mattwthompson/gromacs-feedstock
A conda-smithy repository for gromacs.
mattwthompson/gufe
grand unified free energy by OpenFE
mattwthompson/mattwthompson.github.io
mattwthompson/mdtraj-feedstock
A conda-smithy repository for mdtraj.
mattwthompson/micromamba-path-reproduction
mattwthompson/openfe
The Open Free Energy toolkit
mattwthompson/openfe_skunkworks
experimental toybox
mattwthompson/openff-evaluator-feedstock
A conda-smithy repository for openff-evaluator.
mattwthompson/openff-forcefields-feedstock
A conda-smithy repository for openff-forcefields.
mattwthompson/openff-interchange-feedstock
A conda-smithy repository for openff-interchange.
mattwthompson/openff-nagl-models-feedstock
A conda-smithy repository for openff-nagl-models.
mattwthompson/openff-qcsubmit-feedstock
A conda-smithy repository for openff-qcsubmit.
mattwthompson/openff-toolkit-feedstock
A conda-smithy repository for openff-toolkit.
mattwthompson/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
mattwthompson/openmm-feedstock
A conda-smithy repository for openmm.
mattwthompson/openmm-org
Content of https://openmm.org
mattwthompson/openmmforcefields
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
mattwthompson/openmmforcefields-feedstock
A conda-smithy repository for openmmforcefields.
mattwthompson/partial_charge_experiments
A repository for experimental tests
mattwthompson/pydantic-feedstock
A conda-smithy repository for pydantic.
mattwthompson/QCFractal
A distributed compute and database platform for quantum chemistry.
mattwthompson/smirnoff-plugins-feedstock
A conda-smithy repository for smirnoff-plugins.
mattwthompson/tutorials-with-interchange
Using Interchange in existing engine tutorials