<div><span><span><span><span><span><span>Dear CP2k developers,</span></span></span></span></span></span></div><div><span><br></span></div><div><span>

<span><span><span><span><span>Excuse me </span></span></span></span><span><span><span><span>to disturb you. I was wondering if I could ask you a question about </span></span></span></span><span><span><span><span>some new implementations</span></span></span></span><span><span><span><span> </span></span></span></span><span><span><span><span>in </span></span></span></span><span><span><span><span>the developers’ version (10.0) of the CP2K code. </span></span></span></span></span>
<span><span><span><span><span>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.</span></span></span></span></span></span></div><div><span><span><span><span><span></span></span></span></span></span></div><span><span><span><span><span><span> I have compiled this version of the code (the current master brunch) and was able t</span></span></span></span><span><span><span><span>o</span></span></span></span><span><span><span><span> run some preliminary </span></span></span></span><span><span><span><span>dynamics</span></span></span></span><span><span><span><span> </span></span></span></span><span><span><span><span>with Ewald method and with the</span></span></span></span><span><span><span><span> induced dipoles </span></span></span></span><span><span><span><span>included</span></span></span></span><span><span><span><span>. </span></span></span></span><span><span><span><br><span>W</span></span></span></span><span><span><span><span>e were wondering whether this implementation </span></span></span></span><span><span><span><span>was</span></span></span></span><span><span><span><span> </span></span></span></span><span><span><span><span>already </span></span></span></span><span><span><span><span>tested and ready to use. Apart from that, </span></span></span></span><span><span><span><span>I was wondering if you could please recommend us</span><br></span></span></span></span></span><div><span><span><span><span><span><span>the references that describe the implemented method. It would be very appreciated.</span></span></span></span></span>

<span><span><span><span><span><br></span></span></span></span></span></span></div><div><span><span><span><span><span><span>Thank you very much for your help!</span></span></span></span></span>

<span><span><span><span><span><br></span></span></span></span></span></span></div><div><span><span><span><span><span><span><br></span></span></span></span></span></span></div><div><span><span><span><span><span><span>Best wishes,</span></span></span></span></span>
<span><span><span><span><span>Ljiljana</span></span></span></span></span></span></div>

<p></p>

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