qmmm
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Sire Molecular Simulations Framework
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Mar 14, 2025 - C++
↪️ QM/MM interfacing in Python ↩️
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Feb 12, 2019 - Python
QM/DMD engine. Protein Hybrid Discrete Dynamics/DFT
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Jan 29, 2025 - 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.
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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
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Sep 10, 2019 - Python
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Feb 7, 2025 - Python
Combination of Gaussian ONIOM and ASE to perform QMMM calculations: geometry optimization and finding transition states using NEB
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Jan 26, 2025 - DIGITAL Command Language
Predicted and Experimental NMR Chemical Shifts at Variable Temperatures: The Effect of Protein Conformational Dynamics
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Mar 3, 2024 - Shell
Gaussian + LAMMPS + ASE implementation to perform optimization, NEB and metadynamics calculations
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Jan 26, 2025 - Python
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