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

[Matt D]

Hi Marcella and Juerg,

Thanks that's perfect, I just gave it a try and have gotten it working.

Best wishes,
Matt




On Thursday, 15 July 2021 at 11:03:54 UTC+1 jgh wrote:

> 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 <+41%2044%20635%2044%2091>
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>
> -----c... at googlegroups.com wrote: -----
> To: "cp2k" <c... at googlegroups.com>
> From: "Matt D" 
> Sent by: c... 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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