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SCIGRESS - Computational Tools - Molecular Dynamics (MD-ME) - Analysis Modules - Modulus of Elasticity Module


Modulus of elasticity is calculated from the fluctuation formula. As the fluctuations of strain tensor are required here, the molecular dynamics calculation must be executed in NPH or NTP ensembles which permit volume change. As the correct, from the physical perspective, atom oscillation is required; temperature control must be completed by the Nose method.


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