ML ICOUPLE: Difference between revisions
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{{TAGDEF| | {{TAGDEF|ML_ICOUPLE|[integer array]}} | ||
Description: This tag specifies the atoms where the coupling parameter is introduced to calculate the chemical potential within the machine learning force field method. | Description: This tag specifies the atoms where the 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_NATOM_COUPLED}}, {{TAG|ML_RCOUPLE}} | ||
{{sc| | {{sc|ML_ICOUPLE|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 08:29, 23 August 2021
ML_ICOUPLE = [integer array]
Description: This tag specifies the atoms where the 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_NATOM_COUPLED, ML_RCOUPLE