Pinned 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.
MSM_QCArchive
Calculating Modified Seminario Method Bond and Angle parameters from QCArchive
nagl-mbis
Testing out GCNN for charge and volume prediction
QUBEKitdev
QUBEKit for psi4
jthorton's Repositories
jthorton/de-forcefields
Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
jthorton/double-exp-vdw
Experimental fits of a double expoential force field.
jthorton/nagl-mbis
Testing out GCNN for charge and volume prediction
jthorton/AIMNet2
jthorton/befit
Bespoke force field parameter fitting
jthorton/coding-retreat2022
Progress from the OpenMM-MACE hackathon
jthorton/de-forcefields-feedstock
A conda-smithy repository for de-forcefields.
jthorton/descent
Optimize classical force field parameters against reference data
jthorton/espaloma
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
jthorton/EV-A71-2A-elaborations
Elaborations for the XChem fragment hits against EV A71 2A protease using FEGrow
jthorton/FEgrow
An Open-Source Molecular Builder and Free Energy Preparation Workflow
jthorton/FFDataHub
Training and testing datasets for the development of transerable force fields for molecular mechanics.
jthorton/forcebalance
Systematic force field optimization.
jthorton/graffan
Gradient based analysis of force field optimizations.
jthorton/gufe
grand unified free energy by OpenFE
jthorton/mace-off
MACE-OFF23 models
jthorton/nagl
A playground for applying graph convolutional networks to molecules.
jthorton/nagl-feedstock
A conda-smithy repository for nagl.
jthorton/openff-bespokefit-feedstock
A conda-smithy repository for openff-bespokefit.
jthorton/openff-evaluator
A physical property evaluation toolkit from the Open Forcefield Consortium.
jthorton/openmm-ml
High level API for using machine learning models in OpenMM simulations
jthorton/openmmforcefields
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
jthorton/qca-dataset-submission
Data generation and submission scripts for the QCArchive ecosystem.
jthorton/QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
jthorton/qube-ml-md
A collection of scripts to run and analyse MD simulations powered by QUBE/ML forcefields.
jthorton/QUBEKit2-data
All relevant information and input files for the testing of QUBEKit 2
jthorton/smirnoff-plugins
Plugins to enable using custom functional forms in SMIRNOFF based force fields
jthorton/smirnoff-plugins-feedstock
A conda-smithy repository for smirnoff-plugins.
jthorton/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
jthorton/xtb-python
Python API for the extended tight binding program package