ML ICOUPLE: Difference between revisions

From VASP Wiki
No edit summary
m (Karsai moved page ML FF ICOUPLE MB to ML ICOUPLE)
(No difference)

Revision as of 06:38, 23 August 2021

ML_FF_ICOUPLE_MB = [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_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