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Apr 25, 2018 - Python
molecular-mechanics
Here are 27 public repositories matching this topic...
↪️ QM/MM interfacing in Python ↩️
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Feb 12, 2019 - Python
Strategy MMIC for force field parameter assignment
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May 7, 2021 - Python
Tactic MMIC for force field parameter assignment with gmx
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Jun 7, 2021 - Python
Tactic MMIC translator for QCSchema/MMSchema
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Sep 21, 2021 - Python
Tactic MMIC for energy optimization using gmx
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Oct 1, 2021 - Python
Molecular Mechanics Interoperable Components
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Oct 1, 2021 - Python
A specification for particle & molecular mechanics
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Oct 5, 2021 - Python
Tactic MMIC translator for OpenFF/MMSchema
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Oct 5, 2021 - Python
Strategy MMIC for energy optimization
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Nov 8, 2021 - Python
Tactic MMIC translator for ParmEd/MMSchema
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Dec 6, 2021 - Python
Tactic MMIC translator for MDAnalysis/MMSchema
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Jan 3, 2022 - Python
Strategy MMIC translator for MMSchema
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Jan 3, 2022 - Python
Python implementation of the MMSchema specification. Provides fundamental models for molecular mechanics.
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Jan 6, 2022 - Python
Retrieve the molecules from the ChEBI site, and parse them and extract the information important for the execution of the Nauty mckay algorithm.
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Apr 19, 2022 - Python
A python GROMACS interface for MD simulations of organic molecular crystals
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Dec 15, 2022 - Python
Quantum to Molecular Mechanics (Q2MM)
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Mar 12, 2023 - Python
Optical Centrifuge for Diatomic Molecules
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Jun 9, 2023 - Python
A collection of tutorials for the analysis of nanocrystals.
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Feb 5, 2024 - Python
Code for the paper "Theoretical Investigation of Inorganic Particulate Matter: The Case of Water Adsorption on a NaCl Particle Model Studied Using Grand Canonical Monte Carlo Simulations" and Bachelor's Thesis "Cluster Analysis on the Results of Molecular Simulation of the Water Adsorption Process on Atmospheric Particulate Models"
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Nov 6, 2023 - Python
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