[CP2K-user] [CP2K:13242] Re: COSMO Solvation Model

[Krack Matthias (PSI)]

Hi Dev

That’s beyond the scope of this list. Get familiar with the CP2K code and the COSMO model. Existing implementations of COSMO in other codes might give hints.

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Dev Rana
Sent: Dienstag, 5. Mai 2020 02:38
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:13242] Re: COSMO Solvation Model

Thanks Matthias,

How can I implement the COSMO specific cavity surface?

On Saturday, May 2, 2020 at 4:34:33 PM UTC-4, Matthias Krack wrote:
Hi Dev

the COSMO solvation model is not implemented in CP2K. It is certainly possible to implement that model. A first step would be an implementation of the COSMO specific cavity surface. Alternatively, you may have a look at the SCCS<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCCS.html> model, another implicit solvent already implemented in CP2K.

Best

Matthias

On Friday, 1 May 2020 16:39:27 UTC+2, Dev Rana wrote:
Hello,

Is there a way to implement COSMO? I can't find a specific function for it.

Best REgards,
Dev
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com<mailto:cp... at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/eea123b2-0cf8-4589-acc1-11d00334b9fc%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/eea123b2-0cf8-4589-acc1-11d00334b9fc%40googlegroups.com?utm_medium=email&utm_source=footer>.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200505/7cd621da/attachment.htm>