ML NATOM COUPLED: Difference between revisions
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{{TAGDEF| | {{TAGDEF|ML_NATOM_COUPLED|[integer]|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. | 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| | For thermodynamic integration calculations please have a look at the tag {{TAG|ML_LCOUPLE}}. | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG| | {{TAG|ML_LMLFF}}, {{TAG|ML_LCOUPLE}}, {{TAG|ML_ICOUPLE}}, {{TAG|ML_RCOUPLE}} | ||
{{sc| | {{sc|ML_NATOM_COUPLED|Examples|Examples that use this tag}} | ||
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[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]] | [[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]] | ||
Revision as of 09:06, 23 August 2021
ML_NATOM_COUPLED = [integer]
Default: ML_NATOM_COUPLED = 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_LCOUPLE.
Related Tags and Sections
ML_LMLFF, ML_LCOUPLE, ML_ICOUPLE, ML_RCOUPLE