[CP2K:5174] QM/MM question

[Petko Petkov]

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]

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-----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]

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


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