Sire Molecular Simulations Framework
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Nov 8, 2024 - C++
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qmmm
Here are 10 public repositories matching this topic...
↪️ QM/MM interfacing in Python ↩️
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Feb 12, 2019 - Python
QM/DMD engine. Protein Hybrid Discrete Dynamics/DFT
chemistry
proteins
quantum-mechanics
molecular-dynamics
computational-chemistry
qmmm
enzymes
qmmd
metalloenzymes
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Mar 12, 2023 - Python
Python interface for subtractive QM/MM calculations with AMOEBA polarizable force field using Gaussian16 and Tinker.
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May 12, 2024 - Python
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
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Mar 22, 2024 - Python
Code for training and running reactive molecular dynamics and QM/MM simulations
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Nov 24, 2023 - Python
Mirror of pDynamo computational chemistry library
python
structural-biology
cython
protein-structure
molecular-dynamics
density-functional-theory
computational-chemistry
molecular-dynamics-simulation
quantum-chemistry
molecular-modeling
semiempirical-methods
qmmm
molecular-dynamics-library
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Sep 10, 2019 - Python
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Oct 11, 2024 - Python
Predicted and Experimental NMR Chemical Shifts at Variable Temperatures: The Effect of Protein Conformational Dynamics
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Mar 3, 2024 - Shell
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