/tools/mcmd
mcmd
khavernathy/mcmd
93 stars19 forksC++Added February 4, 2026
summary
MCMD is a Monte Carlo and Molecular Dynamics simulation package designed for studying gas sorption in crystalline materials. It provides various simulation capabilities, including energy and force computations, and supports multiple molecular models and periodic systems.
description
Monte Carlo and Molecular Dynamics Simulation Package
topics
molecular-dynamics-simulationpolarizationmonte-carlopdbmolecular-dynamicschemistryphysicsphysics-simulationmonte-carlo-simulationperiodicitynvtmonte-carlo-simulationsmolecular-simulationmoleculesatomicgas-dynamicsgas-modelcrystal-structurecrystalxyz
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