qm-mm

There are 1 repository under qm-mm topic.

RagnarB83 / ash
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.
dft mm multiscale python qm qm-mm quantum
Language:Python 49
Eipgen / Neural-Network-Models-for-Chemistry
A collection of Nerual Network Models for chemistry
chemistry computational-chemistry deep-learning dft machine-learning-density-functional-theory machine-learning-molecular-force-field models neural-networks qm-mm semiempirical-methods
46
melomcr / QMMM_String_eABF_Tutorial
NAMD QM/MM Tutorial on Free Energy Profile of Reaction Mechanisms
free-energy jupyter-notebook molecular-dynamics qm-mm
Language:Jupyter Notebook 8
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.
python molecular-dynamics molecular-dynamics-simulation molecular-simulation molecular-modeling chemistry computational-chemistry qmmm qm-mm
Language:Python 3
jjg52 / interpolated_pmfs
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
Language:Roff 1
ryanmrichard / ForceManII
MM code for QM people
force-fields qm-mm computational-chemistry quantum-chemistry molecular-mechanics quantum-mechanics
Language:C++ 1

qm-mm

RagnarB83 / ash

Eipgen / Neural-Network-Models-for-Chemistry

melomcr / QMMM_String_eABF_Tutorial

MolBioMedUAB / RCBS.py

jjg52 / interpolated_pmfs

ryanmrichard / ForceManII