[DFTB-Plus-User] DFTB simulations with classical MD parts

Arun Sharma anonymousarun at gmail.com
Tue Oct 24 00:23:50 CEST 2023


Hello,
I have a question about running a simulation using DFTB+ for a large
reverse micelle. However, I was wondering if it is possible to have the
organic solvent and surfactant molecules represented by classical MD (fixed
bond lengths, no electronic information needed) and the water pool inside
the reverse micelle – with traditional SCC-DFTB3. Is this possible? Does
anyone know of any examples in the literature?

Thank you,
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