/tools/MoBioTools

MoBioTools

mobiochem/MoBioTools

GitHub
toolmolecular-dynamicsquantum-chemistry
30 stars7 forksPythonAdded February 5, 2026
summary

MoBioTools is a versatile toolkit designed to automate the setup of quantum mechanics/molecular mechanics (QM/MM) calculations from molecular dynamics trajectories. It generates input files for various quantum chemistry programs based on MD trajectories, facilitating advanced molecular simulations.

description

A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories.

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