ML LCOUPLE

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 $\lambda$ 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

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

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