[CP2K:7927] Grottus mechanism

Petko Petkov oh... at chem.uni-sofia.bg
Tue Jul 12 15:59:18 UTC 2016

Dear Dj MG, the reasons for that tends to infinity in the way you are 
asking. Seems to me first you should get familiar with the input file 
For most of the  technical questions you may find an answer here 
https://www.cp2k.org/howto just repeat the tutorials to get familiar with 
the input.
good luck!

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 


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

From: Dj MG <ghada... at gmail.com>

To: cp2k <cp... at googlegroups.com>

Date: Tue, 12 Jul 2016 08:19:40 -0700 (PDT)

Subject: [CP2K:7927] Grottus mechanism

Hello cp2k lovers. 
I have project which aims to simulate proton transfer through grottus 
mechanism using aimd.
I got a problem, why H atoms from H3O+ can't move to H2O?
I attached my files below.

Cheers Always


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