ML NATOM COUPLED: Difference between revisions
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{{DISPLAYTITLE:ML_NATOM_COUPLED}} | |||
{{TAGDEF|ML_NATOM_COUPLED|[integer]|0}} | {{TAGDEF|ML_NATOM_COUPLED|[integer]|0}} | ||
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For thermodynamic integration calculations please have a look at the tag {{TAG|ML_LCOUPLE}}. | For thermodynamic integration calculations please have a look at the tag {{TAG|ML_LCOUPLE}}. | ||
== Related | == Related tags and articles == | ||
{{TAG|ML_LMLFF}}, {{TAG|ML_LCOUPLE}}, {{TAG|ML_ICOUPLE}}, {{TAG|ML_RCOUPLE}} | {{TAG|ML_LMLFF}}, {{TAG|ML_LCOUPLE}}, {{TAG|ML_ICOUPLE}}, {{TAG|ML_RCOUPLE}} | ||
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[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields | [[Category:INCAR tag]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]] | ||
Revision as of 07:36, 7 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