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Hi, I'm Chris Ringrose, I am currently finishing a PhD in computational chemistry.

My work primarily revolves around producing force field models for drug-like molecules.

This work largely takes place through the software QUBEKit, an open-source, long-lifetime Python3 package for Linux and Mac.

Chris Ringrose's Projects

geometric icon geometric

Geometry optimization code that includes the TRIC coordinate system

helpers icon helpers

Small/one off functions which are useful but easy to forget or finicky

opls-aam icon opls-aam

Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files

qube-somd icon qube-somd

Scripts and datasets to validate implementation of the QUBE forcefield in SOMD

qubekit2testing icon qubekit2testing

All relevant information and input files for the testing of QUBEKit 2

units icon units

Simple datatypes for keeping track of, and converting between units. Works with builtin types and numpy ndarrays.

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