qmmm

There are 8 repositories under qmmm topic.

  • fhh2626/NAMD-xtb-QMMM-interface

    NAMD-xtb-QMMM-interface

    Language:Python10005

  • insilichem/garleek

    :arrow_right_hook: QM/MM interfacing in Python :leftwards_arrow_with_hook:

    Language:Python10346

  • alexandrova-lab-ucla/phd3

    QM/DMD engine. Protein Hybrid Discrete Dynamics/DFT

    Language:Python6213

  • WMCSameeraGroup/pyqmmm

    Python interface for subtractive QM/MM calculations with AMOEBA polarizable force field using Gaussian16 and Tinker.

    Language:Python5102

  • MolBioMedUAB/RCBS.py

    RCBS.py (Reactivity of Chemical and Biochemical Systems) is a Python package that contains several scripts, functions and classes that simplify the analysis of chemical and biochemical simulations.

    Language:Python31130

  • efliks/pDynamo-mirror

    Mirror of pDynamo computational chemistry library

    Language:Python1101

  • jstoppelman/PBNN

    Code for training and running reactive molecular dynamics and QM/MM simulations

    Language:Python1100

  • zlcrrrr/DHFR_MD_QMMM

    Predicted and Experimental NMR Chemical Shifts at Variable Temperatures: The Effect of Protein Conformational Dynamics

    Language:Shell0100