ML NATOM COUPLED: Difference between revisions
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Latest revision as of 13:29, 8 April 2022
ML_NATOM_COUPLED = [integer]
Default: ML_NATOM_COUPLED = 0
Description: This tag specifies the number of atoms for which a coupling parameter is introduced to calculate the chemical potential within the machine learning force field method.
For thermodynamic integration calculations please have a look at the tag ML_LCOUPLE.
Related tags and articles
ML_LMLFF, ML_LCOUPLE, ML_ICOUPLE, ML_RCOUPLE