[CP2K:5174] QM/MM question

Petko Petkov oh... at chem.uni-sofia.bg
Mon Apr 14 09:07:42 CEST 2014


Thank you Teo! The main point is that it is possible.

Petko

=============================

Assist. Prof. Dr. Petko St. Petkov  

Faculty of Chemistry and Pharmacy 

University of Sofia  

1126 Sofia, Bulgaria  

tel: +359 2 8161 433

website: http://computationalcatalysis.eu 
[http://computationalcatalysis.eu/Joomla_1.6.1/index.php/assis-prof-dr-petko-st-petkov]

===============================


-----Original Message-----

From: Teodoro Laino <teodor... at gmail.com>

To: cp... at googlegroups.com

Date: Mon, 14 Apr 2014 08:43:00 +0200

Subject: Re: [CP2K:5174] QM/MM question



you can, but you’ll have to have 1 bigger QM cell.. you’ll pay for the 
FFT.

Teo

On 11 Apr 2014, at 13:45, Petko Petkov <oh... at chem.uni-sofia.bg 
[mailto:oh... at chem.uni-sofia.bg]> wrote:

Dear CP2K community,

I have more general question to you. Can we apply CP2K qm/mm module 
to  a periodic  system where we need to define several QM regions 
separated by MM regions in one unit  cell?



Thank you in advance!

 Petko

=============================

Assist. Prof. Dr. Petko St. Petkov  

Faculty of Chemistry and Pharmacy 

University of Sofia  

1126 Sofia, Bulgaria  

tel: +359 2 8161 433

website: http://computationalcatalysis.eu 
[http://computationalcatalysis.eu/Joomla_1.6.1/index.php/assis-prof-dr-petko-st-petkov]

===============================


-- 

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 cp2k+uns... at googlegroups.com 
[mailto:cp2k+uns... at googlegroups.com].

To post to this group, send email to cp... at googlegroups.com 
[mailto:cp... at googlegroups.com].

Visit this group at http://groups.google.com/group/cp2k 
[http://groups.google.com/group/cp2k].

For more options, visit https://groups.google.com/d/optout 
[https://groups.google.com/d/optout].
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140414/c314f2b3/attachment.html>


More information about the CP2K-user mailing list