ML LCOUPLE

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Revision as of 14:54, 8 June 2021 by Karsai (talk | contribs)

ML_FF_LCOUPLE_MB = [logical]
Default: ML_FF_LCOUPLE_MB = .FALSE. 

Description: This tag specifies whether coupling parameters are used for the calculation of chemical potentials is used or not within the machine learning force field method.


In thermodynamic integration a coupling parameter is introduced to the Hamiltonian to smoothly switch between a "non-interacting" reference state and a "fully-interacting" state. The change of the free energy along this path is written as

<math> \delta \mu = \int\limits_{0}^{1} \langle \frac{dH(\lambda)}{d\lambda} \rangle_{\lambda} d\lambda.

Related Tags and Sections

ML_FF_LMLFF, ML_FF_NATOM_COUPLED_MB, ML_FF_ICOUPLE_MB, ML_FF_RCOUPLE_MB

Examples that use this tag