[DFTB-Plus-User] Parameters sets for solid or surface/liquid interface simulation

[Moyassar Meshhal]

Dear all,

It's well-known that the results of simulations are quite sensitive to which parameters set is used.
In this regard, I have a couple of questions:

- for a system that includes a surface/liquid interface, can one use a different parameter set for each part?, for instance, pbc-0-3 for the surface and 3ob-1-1 for the liquid. In the sense, will this affect the accuracy/reliability of the results?

- If it's okay to use 2 different sets:
- which parameters set should I use for the elements that exist in both the solid and the liquid subsystems (such as C, H and O)?
- is there some way to allow DFTB+ differentiate between the two atom types? I mean, for example, to use the pbc-0-3 set for the O atoms of the solid part, while using the 3ob-1-1 set for the O atoms of the liquid part.


Best Regards
Moyassar
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