[DFTB-Plus-User] DFTB+ xtb GFN-FF MD with pbc

[Bálint Aradi]

Dear Arun,

sorry, but currently DFTB+ does not offer the GFN-FF model.

Best regards,

Bálint


On 04.06.23 15:37, Arun Sharma wrote:
> Hello,
> I have a question about using DFTB+ to perform MD simulations (with 
> periodic boundary conditions) using GFN-FF. My simulations would involve 
> an aerosol particle immersed in an organic solvent. According to the 
> page here,
> 
> https://xtb-docs.readthedocs.io/en/latest/periodic_boundary_conditions.html <https://xtb-docs.readthedocs.io/en/latest/periodic_boundary_conditions.html>
> 
> PBC is handled in DFTB+, however, the force field GFN-FF is only 
> supported in xtb. Could anyone please provide an example of running MD 
> simulations using GFN-FF.
> 
> Thank you so much.
> Best regards,
> 
> 
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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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