This is part of the maze module
It is only available if you configure PLUMED with ./configure –enable-modules=maze . Furthermore, this feature is still being developed so take care when using it and report any problems on the mailing list.

Define a coarse-grained loss function describing interactions in a ligand-protein complex, which is minimized during the simulation to obtain ligand unbinding pathways.

The loss function is the following:

\[ \mathcal{L}= \sum_{i=1}^{N_p} r_i^{-\alpha}\text{e}^{-\beta r_i^{-\gamma}}, \]

where \(N_p\) is the number of ligand-protein atom pairs, \(r\) is a re-scaled distance between the \(i\)th pair, and \(\alpha, \beta, \gamma\) are the positive parameters defined in that order by the PARAMS keyword.


The loss function can be defined in the following way:

Click on the labels of the actions for more information on what each action computes
tested on v2.7
compulsory keyword Parameters for the loss function.
Glossary of keywords and components
Compulsory keywords
PARAMS Parameters for the loss function.
NUMERICAL_DERIVATIVES ( default=off ) calculate the derivatives for these quantities numerically

( default=off ) ignore the periodic boundary conditions when calculating distances