ML RCOUPLE: Difference between revisions
m (Karsai moved page ML FF RCOUPLE MB to ML RCOUPLE) |
No edit summary |
||
| Line 1: | Line 1: | ||
{{TAGDEF| | {{TAGDEF|ML_RCOUPLE|[real]|1.0}} | ||
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. | ||
---- | ---- | ||
For thermodynamic integration calculations please have a look at the tag {{TAG| | For thermodynamic integration calculations please have a look at the tag {{TAG|ML_LCOUPLE}}. | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG| | {{TAG|ML_LMLFF}}, {{TAG|ML_LCOUPLE}}, {{TAG|ML_NATOM_COUPLED}}, {{TAG|ML_ICOUPLE}} | ||
{{sc| | {{sc|ML_RCOUPLE|Examples|Examples that use this tag}} | ||
---- | ---- | ||
[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]] | [[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]] | ||
Revision as of 09:09, 23 August 2021
ML_RCOUPLE = [real]
Default: ML_RCOUPLE = 1.0
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 Sections
ML_LMLFF, ML_LCOUPLE, ML_NATOM_COUPLED, ML_ICOUPLE