[CP2K-user] [CP2K:11993] gibbs ensemble AIMD ?

[hut... at chem.uzh.ch]

Hi

see the manual for CP2K_INPUT/MOTION/MC -> ENSEMBLE 

and

cp2k/tests/MC/regtest

for examples.

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
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-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Manuel Corral" 
Sent by: cp... at googlegroups.com
Date: 07/25/2019 01:18PM
Subject: [CP2K:11993] gibbs ensemble AIMD ?

Hi,

Is it possible to use CP2K to do a Gibbs ensemble AIMD calculation ?

Thanks.
MCV  
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