Matt Thompson's repositories
alchemiscale-feedstock
A conda-smithy repository for alchemiscale.
ambertools-feedstock
A conda-smithy repository for ambertools.
de-forcefields
Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
de-forcefields-feedstock
A conda-smithy repository for de-forcefields.
forcebalance
Systematic force field optimization.
geometric-feedstock
A conda-smithy repository for geometric.
gha-sandbox
Sandbox for experiments with GitHub Actions
gromacs-feedstock
A conda-smithy repository for gromacs.
gufe
grand unified free energy by OpenFE
mdtraj-feedstock
A conda-smithy repository for mdtraj.
nbval-feedstock
A conda-smithy repository for nbval.
openfe
The Open Free Energy toolkit
openfe_skunkworks
experimental toybox
openff-evaluator-feedstock
A conda-smithy repository for openff-evaluator.
openff-forcefields-feedstock
A conda-smithy repository for openff-forcefields.
openff-interchange-feedstock
A conda-smithy repository for openff-interchange.
openff-models-feedstock
A conda-smithy repository for openff-models.
openff-toolkit-feedstock
A conda-smithy repository for openff-toolkit.
openff-units-feedstock
A conda-smithy repository for openff-units.
openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
openmmforcefields
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
openmmforcefields-feedstock
A conda-smithy repository for openmmforcefields.
packmol-feedstock
A conda-smithy repository for packmol.
partial_charge_experiments
A repository for experimental tests
pint
Operate and manipulate physical quantities in Python
QCFractal
A distributed compute and database platform for quantum chemistry.
QUBEKit
Quantum Mechanical Bespoke Force Field Derivation Toolkit
smirnoff-plugins-feedstock
A conda-smithy repository for smirnoff-plugins.
Training
Lab policies, training, style guides, etc.