[CP2K:8408] Lennard-jones wall

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Nov 16 15:17:51 CET 2016


Hi

have a look into

CP2K_INPUT / FORCE_EVAL / MM / FORCEFIELD / NONBONDED

for a list of available interaction potentials. You might be
able to get your specific choice through the QUIP library or
you 'program' it using the GENPOT option.

regards

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

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: SaeeD PourasaD 
Sent by: cp... at googlegroups.com
Date: 11/16/2016 12:02PM
Subject: [CP2K:8408] Lennard-jones wall

Dear CP2K users , 
I want to do MD simulation by CP2K and I want to use Lennard-jones 9-3 wall in my system .I was wondering if CP2K has this possibility or not ( lj 9-3 wall )  ? 
I will be grateful if you can help me about that.
Best,Saeed.



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