cole-group Goto Github PK
Type: Organization
cole-group's Projects
coding-retreat2022
Progress from the OpenMM-MACE hackathon
cole-group.github.io
de-forcefields
Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
fdadrugpropanalysis
fegrow
An Open-Source Molecular Builder and Free Energy Preparation Workflow
fegrow-data
fegrow-linker
An Open-Source Molecular Builder and Free Energy Preparation Workflow
fep-scripts
Example set up scripts for free energy calculations with SOMD
modseminario_py
Python version of the modified Seminario method code
nutt
NUTT - Newcastle University Thesis Template written in LATEX.
ptz-suppdata
qube-ml-md
A collection of scripts to run and analyse MD simulations powered by QUBE/ML forcefields.
qube-somd-paper
qube_project
qubekit
Quantum Mechanical Bespoke Force Field Derivation Toolkit
qubekit-legacy
Development version of QuBeKit force field derivation software
qubekit2-data
All relevant information and input files for the testing of QUBEKit 2
qubekit_examples
qubemaker
Uses a .onetep and .psf file to produce a QUBE file format
rgmolsa
rgroup-additions
rgroup-data
talks
Talks slides
teaching
toscam
Toolbox for performing linear-scaling density functional theory + dynamical mean field theory
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