Macs in Chemistry

Insanely Great Science

QUBEKit: QUantum BEspoke FF toolKit

 

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

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