[CP2K-user] [CP2K:20029] charge compensation without PBC in gas phase

[Jürg Hutter]

Hi

there is no charge compensation or background charge
if you are using a non-periodic Poisson solver.
The only problem I can see with the Wavelet solver is that the molecule
should be centered in the box. You can make sure you have this by using
    &TOPOLOGY
     &CENTER_COORDINATES
     &END
    &END

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Emma Rossi <emma.rossi.1 at studenti.unipd.it>
Sent: Thursday, March 14, 2024 2:28 PM
To: cp2k at googlegroups.com
Subject: [CP2K:20028] charge compensation without PBC in gas phase

Dear developers and users,

I would like to run an AIMD simulation in gas phase for a -4 charged small molecule.

I specified the net charge of the system, removed PBC for the box and set the Poisson solver in the WAVELET option without PBC. I tried using cubic boxes with side length of 16A and then 40 A. In both cases the molecule breaks since the negative moieties split apart.

Is the uniform background applied automatically in such conditions?
Do you know any successful simulation setting to approach the problem?

Thank you in advance for your feedback.

Best regards,
Emma Rossi

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CA%2BKefgUknGb%3DxDECtCZZ-T2cBDzhC3_85mo6RWJ19WV_fZ6Qhg%40mail.gmail.com<https://groups.google.com/d/msgid/cp2k/CA%2BKefgUknGb%3DxDECtCZZ-T2cBDzhC3_85mo6RWJ19WV_fZ6Qhg%40mail.gmail.com?utm_medium=email&utm_source=footer>.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB0759CBB5556CEF9CEAB8343D9F292%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.