<div dir="ltr"><div>Dear Prof. Hutter,</div><div><br></div><div>Thank you very much for your response and for the references, it is very helpful. I wasn't aware that this code existed before.</div><div></div><div> I will use Tang-Toennies damping functions, I will take a look at the regtest folder.</div><div>Thank you very much once again for your help!</div><div><br></div><div>Best wishes,</div><div>Ljiljana<br></div><div>.<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Mar 11, 2022 at 3:24 PM Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi<br>
<br>
in fact this code is available since 2008! The references are<br>
<br>
Aguado, A; Madden, PA.<br>
JOURNAL OF CHEMICAL PHYSICS, 119 (14), 7471-7483 (2003).<br>
Ewald summation of electrostatic multipole interactions up to the quadrupolar level.<br>
<br>
Laino, T; Hutter, J.<br>
JOURNAL OF CHEMICAL PHYSICS, 129 (7), 074102 (2008).<br>
Notes on "Ewald summation of electrostatic multipole interactions up to quadrupolar level" [J. Chem. Phys. 119, 7471 (2003)].<br>
<br>
Examples of usage can be found in the regtests (be careful in adapting to your needs!)<br>
<br>
cp2k/tests/Fist/regtest-pol<br>
<br>
You can use a Tang-Toennies damping.<br>
<br>
regards<br>
<br>
Juerg Hutter<br>
<br>
________________________________________<br>
From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Ljiljana Stojanovic <<a href="mailto:stojanovicmljiljana@gmail.com" target="_blank">stojanovicmljiljana@gmail.com</a>><br>
Sent: Friday, March 11, 2022 3:39 PM<br>
To: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><br>
Subject: Re: [CP2K:16699] A question about implementation of electrostatics with induced dipoles in CP2K<br>
<br>
Dear Prof. Hutter,<br>
<br>
Thank you very much for your answer. I am sorry to reply a little late. My question was related to the implementation of electrostatics with the induced dipoles/quadrupoles. I copied below the &POISSON section of the input. I thought that this implementation existed only in the developers' version of the code, so I was not sure whether it was already possible to use it. But later I realised it was implemented in version 9.1, so it can be used, I think. I was wondering if I could find somewhere the details about the implementation, for example how the interactions between dipoles are treated intramolecularly to avoid the polarization catastrophe.<br>
<br>
Thank you very much once again.<br>
<br>
Best wishes<br>
Ljiljana<br>
<br>
Here is the &POISSON section of he input:<br>
&POISSON<br>
&MULTIPOLE<br>
&END MULTIPOLE<br>
&EWALD<br>
EWALD_TYPE EWALD<br>
RCUT 9.9000000000000021E+00<br>
GMAX 71 17 165<br>
&MULTIPOLES<br>
EPS_POL 3.00000000E-005<br>
MAX_IPOL_ITER 400<br>
MAX_MULTIPOLE_EXPANSION DIPOLE<br>
POL_SCF SELF_CONSISTENT #CONJUGATE_GRADIENT<br>
&END MULTIPOLES<br>
&END EWALD<br>
PERIODIC XYZ<br>
&END POISSON<br>
<br>
On Wed, Mar 9, 2022 at 8:30 PM Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch" target="_blank">hutter@chem.uzh.ch</a><mailto:<a href="mailto:hutter@chem.uzh.ch" target="_blank">hutter@chem.uzh.ch</a>>> wrote:<br>
Hi<br>
<br>
can you give a short input example? I cannot see what method you are referring to.<br>
<br>
regards<br>
<br>
Juerg Hutter<br>
<br>
________________________________________<br>
From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><mailto:<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><mailto:<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>>> on behalf of Ljiljana Stojanovic <<a href="mailto:stojanovicmljiljana@gmail.com" target="_blank">stojanovicmljiljana@gmail.com</a><mailto:<a href="mailto:stojanovicmljiljana@gmail.com" target="_blank">stojanovicmljiljana@gmail.com</a>>><br>
Sent: Wednesday, March 9, 2022 1:30 AM<br>
To: cp2k<br>
Subject: [CP2K:16681] A question about implementation of electrostatics with induced dipoles in CP2K<br>
<br>
Dear CP2k developers,<br>
<br>
Excuse me to disturb you. I was wondering if I could ask you a question about some new implementations in the developers’ version (10.0) of the CP2K code. We have recently noticed a new implementation of the multipoles in the treatment of the electrostatics. We would like to apply this method in our simulations.<br>
I have compiled this version of the code (the current master brunch) and was able to run some preliminary dynamics with Ewald method and with the induced dipoles included.<br>
We were wondering whether this implementation was already tested and ready to use. Apart from that, I was wondering if you could please recommend us<br>
the references that describe the implemented method. It would be very appreciated.<br>
Thank you very much for your help!<br>
<br>
Best wishes, Ljiljana<br>
<br>
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