ML RCOUPLE: Difference between revisions

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

@@ Line 1: / Line 1: @@
-{{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.
 ----
-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}}
 ----
-[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]]
+[[Category:INCAR tag]][[Category:Machine-learned force fields]]