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

[Bálint Aradi]

Dear Arun,

you might combine DFTB+ with classical MD, but you would need an 
appropriate MD-framework for it. CHARMM/AMBER/Gromacs had/have 
interfaces to DFTB+ where you can do QM/MM simulations (e.g. through 
running the QM part in a field of external charges). Within DFTB+, we do 
not offer classical MD, as that would be beyond the scope of this project.

Best regards,

Bálint

On 24.10.23 00:23, Arun Sharma wrote:
> 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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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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