ML NATOM COUPLED: Difference between revisions

Revision as of 13:18, 3 September 2021

ML_NATOM_COUPLED = [integer]
Default: ML_NATOM_COUPLED = 0

Description: This tag specifies the number of atoms for which a 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_ICOUPLE, ML_RCOUPLE

Examples that use this tag

Revision as of 09:06, 23 August 2021 (view source) Karsai (talk \| contribs) No edit summary ← Older edit		Revision as of 13:18, 3 September 2021 (view source) Karsai (talk \| contribs) No edit summary Newer edit →
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	{{TAGDEF\|ML_NATOM_COUPLED\|[integer]\|1}}		{{TAGDEF\|ML_NATOM_COUPLED\|[integer]\|0}}

	Description: This tag specifies the number of atoms for which a coupling parameter is introduced to calculate the chemical potential within the machine learning force field method.		Description: This tag specifies the number of atoms for which a coupling parameter is introduced to calculate the chemical potential within the machine learning force field method.