ML ICOUPLE: Difference between revisions

Revision as of 17:31, 8 June 2021

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_FF_LCOUPLE_MB.

Related Tags and Sections

ML_FF_LMLFF, ML_FF_LCOUPLE_MB, ML_FF_NATOM_COUPLED_MB, ML_FF_RCOUPLE_MB

Examples that use this tag

@@ Line 4: / Line 4: @@
 ----
-This tag 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_FF_LCOUPLE_MB}}.
-To use this tag also the number of atoms for which the coupling parameter is introduced has to be defined (see {{TAG|ML_FF_NATOM_COUPLED_MB}}).
 == Related Tags and Sections ==