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gcmc

Here are 3 public repositories matching this topic...

essex-lab / grand

A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.

python monte-carlo molecular-dynamics openmm water gcmc water-molecules

Updated Jun 12, 2023
Python

Quantum-Accelerators / raspa_ase

ASE calculator for RASPA2

molecular-simulations ase gcmc raspa

Updated Nov 1, 2024
Python

kjappelbaum / water_isotherm_workchains

AiiDA workchains for (water) adsorption isotherms

monte-carlo-simulation aiida materials-science md gcmc raspa zeopp

Updated Sep 12, 2019
Python

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