[CP2K:8416] How to specify deformation on simulation box

hut... at chem.uzh.ch hut... at chem.uzh.ch
Sat Nov 19 15:16:49 CET 2016


Hi

maybe this is for you?

https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/MD/MSST.html

regards

Juerg
--------------------------------------------------------------
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
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-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: Yiyang 
Sent by: cp... at googlegroups.com
Date: 11/18/2016 06:40PM
Subject: [CP2K:8416] How to specify deformation on simulation box

Hello,
I wonder if there is a command to deform the simulation box with constantstrain rate, so we can simulate the box under tension, compression or shear?
I have searched the CP2K manual website for this but without any luck.
Thank you.
Regard,Yiyang



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