ML NATOM COUPLED: Difference between revisions
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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. | 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. | ||
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For thermodynamic integration calculations please have a look at the tag {{TAG|ML_FF_LCOUPLE_MB}}. | |||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 17:31, 8 June 2021
ML_FF_NATOM_COUPLED_MB = [integer]
Default: ML_FF_NATOM_COUPLED_MB = 1
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_FF_LCOUPLE_MB.
Related Tags and Sections
ML_FF_LMLFF, ML_FF_LCOUPLE_MB, ML_FF_ICOUPLE_MB, ML_FF_RCOUPLE_MB