ML RCOUPLE: Difference between revisions

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{{TAGDEF|ML_FF_RCOUPLE_MB|[real]|1.0}}
{{DISPLAYTITLE:ML_RCOUPLE}}
{{TAGDEF|ML_RCOUPLE|[real]|1.0}}


Description: This tag specifies the value of the coupling parameter for the calculation of the chemical potential within the machine learning force field method.
Description: This tag specifies the value of the coupling parameter for the calculation of the chemical potential within the machine learning force field method.
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This flag is only used if {{TAG|ML_FF_LCOUPLE_MB}}=.TRUE. is set.
For thermodynamic integration calculations please have a look at the tag {{TAG|ML_LCOUPLE}}.


== Related Tags and Sections ==
== Related tags and articles ==
{{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_LCOUPLE_MB}}, {{TAG|ML_FF_NATOM_COUPLED_MB}}, {{TAG|ML_FF_ICOUPLE_MB}}
{{TAG|ML_LMLFF}}, {{TAG|ML_LCOUPLE}}, {{TAG|ML_NATOM_COUPLED}}, {{TAG|ML_ICOUPLE}}


{{sc|ML_FF_RCOUPLE_MB|Examples|Examples that use this tag}}
{{sc|ML_RCOUPLE|Examples|Examples that use this tag}}
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[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:VASP6]]
[[Category:INCAR tag]][[Category:Machine-learned force fields]]

Latest revision as of 13:30, 8 April 2022

ML_RCOUPLE = [real]
Default: ML_RCOUPLE = 1.0 

Description: This tag specifies the value of the coupling parameter for the calculation of 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_NATOM_COUPLED, ML_ICOUPLE

Examples that use this tag