REPORT: Difference between revisions

Latest revision as of 14:14, 16 October 2024

The output file REPORT contains information about the MD run such as list of parameters used in the simulation, the values of controlled geometric parameters, number of collision with the heat-bath (Andersen thermostat), quantities needed to compute the free-energy gradient, etc.

Related Tags and Sections

IBRION, MDALGO, ISIF

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	[[Category:Files]] [[Category:Output Files~~]] [[Category:Molecular dynamics~~]] [[Category:Ensemble properties]] [[Category:Advanced molecular-dynamics sampling]]		[[Category:Files]] [[Category:Output Files]] [[Category:Ensemble properties]] [[Category:Advanced molecular-dynamics sampling]]