[CP2K:9321] Regarding BOMD run of charged system

[Rakesh Pant]

Dear Thomas,

Can you give any example of how it is done? Suppose I want to simulate
hydronium ion in bulk water, then how should I implement uniform background
charge.

Thanks
Rakesh



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On Tue, Aug 22, 2017 at 7:13 PM, Thomas Kühne <tku... at gmail.com> wrote:

> Dear Rakesh,
>
> no, it’s your responsibility. Please have a look at the keyword
> CHARGE within the FORCE_EVAL/DFT section to set the
> correct compensating uniform background charge.
>
> Best,
> Thomas
>
> Am 22.08.2017 um 10:58 schrieb Rakesh Pant <rakesh.pant at students.
> iiserpune.ac.in>:
>
> Dear all,
>
> Is there any way to take care of charged systems, or we can simply perform
> BOMD run of charged systems as it is done for neutral system. Do we need to
> have a background charge or it is taken care by the cp2k code.
>
>
> Thanks
> Rakesh
>
> --
> Rakesh Pant/राकेश पंत
> Research Fellow/अनुसंधान फेलो
> Indian Institute of Science Education and Research (IISER)
> भारतीय विज्ञान शिक्षा एवं अनुसंधान संस्थान
> Pune-411008, India/ पुणे - ४११००८, भारत
> Web:http://www.iiserpune.ac.in/~arun/webarun_files/rp.htm
>
>
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-- 
Rakesh Pant/राकेश पंत
Research Fellow/अनुसंधान फेलो
Indian Institute of Science Education and Research (IISER)
भारतीय विज्ञान शिक्षा एवं अनुसंधान संस्थान
Pune-411008, India/ पुणे - ४११००८, भारत
Web:http://www.iiserpune.ac.in/~arun/webarun_files/rp.htm
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