[DFTB-Plus-User] Info: Cosmo with periodic boundary condition

[Benjamin Hourahine]

Hello Daniele,

Unfortunately at the moment this isn't possible with the COSMO implementation we use (ddCOSMO).

What type of problems are interested in? If it's a molecule in a periodic box, it might be possible to add this feature, but for genuinely extended systems boundary conditions of the solver would need to be reformulated.

Regards

Ben

       Dr. B. Hourahine, SUPA, Department of Physics,
     University of Strathclyde, John Anderson Building,
             107 Rottenrow, Glasgow G4 0NG, UK.
     +44 141 548 2325, benjamin.hourahine at strath.ac.uk

2013/4 THE Awards Entrepreneurial University of the Year
       2012/13 THE Awards UK University of the Year

    The University of Strathclyde is a charitable body,
         registered in Scotland, number SC015263
________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of daniele.veclani at isof.cnr.it <daniele.veclani at isof.cnr.it>
Sent: 20 December 2021 12:28
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: [DFTB-Plus-User] Info: Cosmo with periodic boundary condition

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Dear DFTB+ users,

I'm a newbie user of DFTB+, I noticed that a new version of DFTB + has
been released, in this version there is the possibility to use the COSMO
as an implicit solvent model.

I wanted to know if it was possible to use this model with the periodic
boundary conditions?

Best regards,
Daniele Veclani.
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