ML ICOUPLE: Difference between revisions
No edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
{{TAGDEF|ML_FF_ICOUPLE_MB|[integer array]}} | {{TAGDEF|ML_FF_ICOUPLE_MB|[integer array]}} | ||
Description: | Description: This tag specifies the atoms where the coupling parameter is introduced to calculate the chemical potential within the machine learning force field method. | ||
---- | ---- | ||
This tag is only used if {{TAG|ML_FF_LCOUPLE_MB}}=''.TRUE.'' is set. | |||
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 == | == Related Tags and Sections == | ||
Revision as of 08:22, 21 May 2019
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.
This tag is only used if ML_FF_LCOUPLE_MB=.TRUE. is set.
To use this tag also the number of atoms for which the coupling parameter is introduced has to be defined (see ML_FF_NATOM_COUPLED_MB).
Related Tags and Sections
ML_FF_LMLFF, ML_FF_LCOUPLE_MB, ML_FF_NATOM_COUPLED_MB, ML_FF_RCOUPLE_MB