Sire Molecular Simulations Framework
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Dec 16, 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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Nov 22, 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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