<div dir="ltr"><div>Dear Prof. Hutter,</div><div><br></div><div>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.</div><div><br></div><div>Thank you very much once again.</div><div><br></div><div>Best wishes</div><div>Ljiljana</div><div><br></div><div>Here is the &POISSON section of he input: <br></div><div> &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></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Mar 9, 2022 at 8:30 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>
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> <<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: 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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