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ML RCOUPLE

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ML_RCOUPLE = [real]
Default: ML_RCOUPLE = 1.0 

Description: This tag specifies the value of the coupling parameter for the calculation of 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 Sections

ML_LMLFF, ML_LCOUPLE, ML_NATOM_COUPLED, ML_ICOUPLE

Examples that use this tag