QM/MM: MM box inside the QM box.

[Shawn Yang]

Hi all,

I am planning to design a calculation that has QM water box outside and MM molecules inside. 

However, in this case, the cell size in both &QMMM and &SUBSYS sections will be same... So I don't know how to point out the size of my MM box. 

Could you please tell me is it possible to set up simulations like this? If so can I do the PBC?

Many thanks for your help!

Best,

Shawn

[Shawn Yang]

Please, you can just give me a reply based on your experience, say like: possible (or impossible).

[hut...@chem.uzh.ch]

Hi

have a look at the regression test cases for image charge
calculations. They use the same cell for QM and MM parts.

cp2k/tests/QMMM/QS/regtest-image/***

regards

Juerg Hutter


--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----To: cp2k <cp...@googlegroups.com>
From: Shawn Yang
Sent by: cp...@googlegroups.com
Date: 09/26/2016 05:31PM
Subject: [CP2K:8196] QM/MM: MM box inside the QM box.

Hi all,
I am planning to design a calculation that has QM water box and MM molecules inside. 

However, in this case, the cell size in both &QMMM and &SUBSYS sections will be same... So I don't know how to point out the size of my MM box. 
Could you please tell me is it possible to set up simulations like this? If so can I do the PBC?
Many thanks for your help!
Best,Shawn

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