jthorton Goto Github PK

aimnet

Atoms In Molecules Neural Network Potential

aimnet2

coding-retreat2022

Progress from the OpenMM-MACE hackathon

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.

descent

Optimize classical force field parameters against reference data

django_blog

double-exp-vdw

Experimental fits of a double expoential force field.

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

ffbench

ffdatahub

Training and testing datasets for the development of transerable force fields for molecular mechanics.

forcebalance

Systematic force field optimization.

geometric

Geometry optimization code that includes the TRIC coordinate system

graffan

Gradient based analysis of force field optimizations.

gufe

grand unified free energy by OpenFE

mace-off

MACE-OFF23 models

msm_qcarchive

Calculating Modified Seminario Method Bond and Angle parameters from QCArchive

nagl

A playground for applying graph convolutional networks to molecules.

nagl-feedstock

A conda-smithy repository for nagl.

nagl-mbis

Testing out GCNN for charge and volume prediction

openff-bespokefit-feedstock

A conda-smithy repository for openff-bespokefit.

openff-evaluator

A physical property evaluation toolkit from the Open Forcefield Consortium.

openff-qcsubmit-feedstock

A conda-smithy repository for openff-qcsubmit.

openmm-ml

High level API for using machine learning models in OpenMM simulations

openmmforcefields

CHARMM and AMBER forcefields for OpenMM (with small molecule support)

plotmol

Interactive plotting of data annotated with molecule structures.

qcelemental

Periodic table, physical constants, and molecule parsing for quantum chemistry.

qcengine

Quantum chemistry program executor and IO standardizer (QCSchema).