qm-mm

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Eipgen /Neural-Network-Models-for-Chemistry

A collection of Nerual Network Models for chemistry

deep-learning dft chemistry models computational-chemistry neural-networks charge qm-mm semiempirical-methods machine-learning-density-functional-theory machine-learning-molecular-force-field

UpdatedMar 14, 2025

RagnarB83 /ash

Star67

ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.

python dft quantum multiscale mm qm-mm qm

UpdatedMar 6, 2025
Python

melomcr /QMMM_String_eABF_Tutorial

Star11

NAMD QM/MM Tutorial on Free Energy Profile of Reaction Mechanisms

jupyter-notebook molecular-dynamics free-energy qm-mm

UpdatedSep 14, 2018
Jupyter Notebook

MolBioMedUAB /RCBS.py

Star3

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.

python chemistry molecular-dynamics computational-chemistry molecular-simulation molecular-dynamics-simulation qm-mm molecular-modeling qmmm

UpdatedMar 22, 2024
Python

Interpolated PMFs link minima on the Free Energy Hypersurface via interpolation between structures. Iterative examples can be calculated between minima and maxima to smooth the scan. Code written to complement existing fDynamo library.

simulation computational-chemistry qm-mm