ML ICOUPLE
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