32 Water molecule simulation
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This is a microcanonical ensemble (NVE) simulation of 32 water molecules at a temperature<br> of 300 K, approximated with the Lennard-Jones force-field, using cp2k. The physical simulation is done employing a step-size of 0.1 fs for 100,000 steps. The simulation is done without periodic spatial boundaries in order to have a<br> system that fundamentally evolves over time.
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Zenodo创建时间：
2023-05-29
