[CP2K-user] [CP2K:15739] Setting NOISY_GAMMA for different atom kinds in SGCPMD

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

Hi

you can find a couple of examples in

tests/QS/regtest-md-lgvregion/langevin_regions*

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: "Matt D" 
Sent by: cp... at googlegroups.com
Date: 07/14/2021 05:41PM
Subject: [CP2K:15739] Setting NOISY_GAMMA for different atom kinds in SGCPMD

Hi all,

I'm trying to run second generation Car-Parrinello MD (i.e. Thomas Kühne's method in Kuhne, TD; Krack, M; Mohamed, FR; Parrinello, M., PHYSICAL REVIEW LETTERS, 98 (6), 066401 (2007) ) in CP2K but using different values of NOISY_GAMMA for different species.

In Kühne's paper it suggests this is possible, but I can't seem to find the relevant keyword in the manual. I've also seen different values of NOISY_GAMMA being used in recent papers using SGCPMD, for example in work from Marcella Ianuzzi and Jun Cheng's groups (JACS Au 2021, 1, 569−577) so I believe it is possible.

So far I have tried:

NOISY_GAMMA {value1} {value2} {value 2}
and 
GAMMA_D {value1} {value2} {value3}

but CP2K version 7.1 doesn't recognise GAMMA_D as a parameter (I informally heard it used to used in earlier implementations) and NOISY_GAMMA is expected to be a single value, rather than multiple values.

If anybody can share/suggest what might be the correct syntax I'd greatly appreciate it.

Thanks.

Best wishes,
Matt  
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