Josh Horton's repositories
de-forcefields
Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
double-exp-vdw
Experimental fits of a double expoential force field.
befit
Bespoke force field parameter fitting
coding-retreat2022
Progress from the OpenMM-MACE hackathon
de-forcefields-feedstock
A conda-smithy repository for de-forcefields.
descent
Optimize classical force field parameters against reference data
espaloma
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
EV-A71-2A-elaborations
Elaborations for the XChem fragment hits against EV A71 2A protease using FEGrow
FEgrow
An Open-Source Molecular Builder and Free Energy Preparation Workflow
forcebalance
Systematic force field optimization.
graffan
Gradient based analysis of force field optimizations.
gufe
grand unified free energy by OpenFE
mace-off
MACE-OFF23 models
nagl
A playground for applying graph convolutional networks to molecules.
nagl-feedstock
A conda-smithy repository for nagl.
openff-bespokefit-feedstock
A conda-smithy repository for openff-bespokefit.
openff-evaluator
A physical property evaluation toolkit from the Open Forcefield Consortium.
openmmforcefields
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
qca-dataset-submission
Data generation and submission scripts for the QCArchive ecosystem.
qube-ml-md
A collection of scripts to run and analyse MD simulations powered by QUBE/ML forcefields.
QUBEKit2-data
All relevant information and input files for the testing of QUBEKit 2
smirnoff-plugins
Plugins to enable using custom functional forms in SMIRNOFF based force fields
smirnoff-plugins-feedstock
A conda-smithy repository for smirnoff-plugins.
staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
xtb-python
Python API for the extended tight binding program package