ML ICOUPLE: Difference between revisions

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{{TAGDEF|ML_FF_ICOUPLE_MB|[integer array]}}
{{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|ML_FF_LCOUPLE_MB}}.
For thermodynamic integration calculations please have a look at the tag {{TAG|ML_LCOUPLE}}.


== Related Tags and Sections ==
== Related Tags and Sections ==
{{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_LCOUPLE_MB}}, {{TAG|ML_FF_NATOM_COUPLED_MB}}, {{TAG|ML_FF_RCOUPLE_MB}}
{{TAG|ML_LMLFF}}, {{TAG|ML_LCOUPLE}}, {{TAG|ML_NATOM_COUPLED}}, {{TAG|ML_RCOUPLE}}


{{sc|ML_FF_ICOUPLE_MB|Examples|Examples that use this tag}}
{{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

Examples that use this tag