REPORT: Difference between revisions
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== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG|MDALGO}} | {{TAG|IBRION}}, {{TAG|MDALGO}}, {{TAG|ISIF}} | ||
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[[ | [[Category:Files]] [[Category:Output Files]] [[Category:Molecular dynamics]] [[Category:Ensemble properties]] [[Category:Advanced molecular-dynamics sampling]] | ||
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Latest revision as of 17:18, 26 April 2022
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.