REPORT: Difference between revisions
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[[Category:Files]] [[Category:Output Files]] | [[Category:Files]] [[Category:Output Files]] [[Category:Molecular dynamics]] | ||
Revision as of 17:17, 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.