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

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.

Related Tags and Sections

IBRION, MDALGO, ISIF