QUBEKit: QUantum BEspoke FF toolKit
01 04 19 - Filed in: computational chemistry Python
Just saw an interesting paper "QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics" DOI.
QUBEKit is python based force field derivation toolkit that allows users to derive accurate molecular mechanics parameters directly from quantum mechanical calculations.
Code is available on GitHub QUBEKit, and there is a user tutorial on the Wiki Page.
Requirements:
- Anaconda3
- Biochemical and Organic Simulation System (BOSS)
- OpenMM
- Gaussian09
- ONETEP
- Matlab 2017
Python modules used:
- numpy
- argparse
- collections
- colorama
- matplotlib
blog comments powered by Disqus