ML ICOUPLE: Difference between revisions
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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