ML RCOUPLE: Difference between revisions
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{{DISPLAYTITLE:ML_RCOUPLE}} | {{DISPLAYTITLE:ML_RCOUPLE}} | ||
{{TAGDEF|ML_RCOUPLE|[real]|1.0}} | {{TAGDEF|ML_RCOUPLE|[real]}} | ||
{{DEF|ML_RCOUPLE|0.0|if {{TAG|ML_LEMPPOT}}{{=}}.TRUE.|1.0|otherwise}} | |||
Description: This tag specifies the value of the coupling parameter for the calculation of the chemical potential within the machine learning force field method. | Description: This tag specifies the value of the coupling parameter for the calculation of the chemical potential within the machine learning force field method. | ||
Latest revision as of 13:15, 20 March 2026
ML_RCOUPLE = [real]
| Default: ML_RCOUPLE | = 0.0 | if ML_LEMPPOT=.TRUE. |
| = 1.0 | otherwise |
Description: This tag specifies the value of the coupling parameter for the calculation of 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 articles
ML_LMLFF, ML_LCOUPLE, ML_NATOM_COUPLED, ML_ICOUPLE