qmmm

davidkastner/CADDKit

Collection of tools for computational chemists working in computer-aided drug design.

fhh2626/NAMD-xtb-QMMM-interface

NAMD-xtb-QMMM-interface

insilichem/garleek

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

alexandrova-lab-ucla/phd3

QM/DMD engine. Protein Hybrid Discrete Dynamics/DFT

WMCSameeraGroup/pyqmmm

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

jstoppelman/PBNN

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

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.

krlun/QRef

efliks/pDynamo-mirror

Mirror of pDynamo computational chemistry library

2253shubham/Gaussian_LAMMPS_ASE_for_QMMM

Gaussian + LAMMPS + ASE implementation to perform optimization, NEB and metadynamics calculations

2253shubham/Gaussian_ONIOM_plus_ASE_for_QMMM

Combination of Gaussian ONIOM and ASE to perform QMMM calculations: geometry optimization and finding transition states using NEB

zlcrrrr/DHFR_MD_QMMM

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