A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
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Jun 12, 2023 - Python
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gcmc
Here are 12 public repositories matching this topic...
A Python package to run adsorption simulation in nanoporous materials using Machine Learning Potentials and other methods powered by ASE
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Sep 10, 2026 - Python
Alchemical Free Energy Calculations with Grand Canonical Ensemble
python simulation monte-carlo molecular-dynamics openmm alchemy free-energy ion-channel free-energy-perturbation gcmc fep
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May 2, 2026 - Python
A repository to hold forcefields for molecular mechanics calculations with RASPA
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Mar 27, 2025 - Makefile
AiiDA workchains for (water) adsorption isotherms
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Sep 12, 2019 - Python
Topologies for MANIAC-MC
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Dec 11, 2025 - Python
Special repository to host the README file for the maniac organization
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Nov 23, 2025 - Shell
RASPA2.0 simulation input files. Used to validate some cDFT quantites (such as Tail-corrections).
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Aug 4, 2026 - Jupyter Notebook
Isotherms for benchmarking for MANIAC-MC
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Dec 18, 2025 - Jupyter Notebook
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