QUBEKit - Quantum Mechanical Bespoke force field toolkit examples

Newcastle University UK - Cole Group

This repository contains examples on how to use QUBEKit from both the command line as an python library.

Demonstration day

This folder contains all of the files used during the Newcastle PGR conference live density prediction demo. We also have a notebook on how to recreate the results.

Protein examples

QUBEKit-pro can also handel protein parametrisation and this folder shows how QUBEKit can be used to generate a ONETEP input and then parametrise a protein ready for an OpenMM simulation from the command line.