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.
- Biochemical and Organic Simulation System (BOSS)
- Matlab 2017
Python modules used: