<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Pierre, <div class=""><br class=""></div><div class="">I don’t know for sure, but I doubt this is possible since Thole-based polarization model </div><div class="">typically entails a screened Coulomb potential to dampen the intra-molecular interactions </div><div class="">between the shells … </div><div class=""><br class=""></div><div class="">Cheers, <br class=""><div>Thomas</div><div><br class=""><blockquote type="cite" class=""><div class="">Am 09.06.2020 um 18:49 schrieb Pierre-André Cazade <<a href="mailto:pierre.a...@gmail.com" class="">pierre.a...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">Dear Juerg,<div class=""><br class=""></div><div class="">As follow up questions:</div><div class=""><br class=""></div><div class="">To my knowledge, CP2K only uses a core-shell approach to model polarisability. It does not use Thole method at all. Am I correct?</div><div class=""><br class=""></div><div class="">if so, is there a systematic way to adapt parameters from a Thole model (CHARMM polarisable, AMOEBA) to a core-shell model? Are there any plans to implement this feature (Thole polarisation method) in CP2K?</div><div class=""><br class=""></div><div class="">Thanks again for your help.</div><div class=""><br class=""></div><div class="">Best regards,</div><div class="">Pierre </div><div class=""><br class="">On Tuesday, June 9, 2020 at 3:31:54 PM UTC+1, Pierre-André Cazade wrote:<blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;">Dear Juerg,<span class="Apple-converted-space"> </span><br class=""><br class="">Thank you for your answer. Another question, is it possible to have part<span class="Apple-converted-space"> </span><br class="">of the ff provided by a file, let's say a charmm psf file, and the rest<span class="Apple-converted-space"> </span><br class="">in CP2K input file?<span class="Apple-converted-space"> </span><br class=""><br class="">Regards,<span class="Apple-converted-space"> </span><br class="">Pierre<span class="Apple-converted-space"> </span><br class=""><br class="">On 09/06/2020 14:25,<span class="Apple-converted-space"> </span><a href="mailto:hut...@chem.uzh.ch" target="_blank" rel="nofollow" class="">hut...@chem.uzh.ch</a><span class="Apple-converted-space"> </span>wrote:<span class="Apple-converted-space"> </span><br class="">> Hi<span class="Apple-converted-space"> </span><br class="">><span class="Apple-converted-space"> </span><br class="">> besides simple pair potentials (with very general form of non-bonded terms),<span class="Apple-converted-space"> </span><br class="">> there are FF of the form<span class="Apple-converted-space"> </span><br class="">><span class="Apple-converted-space"> </span><br class="">> EAM embedded atom model<span class="Apple-converted-space"> </span><br class="">> COS charge on spring (polarizable model)<span class="Apple-converted-space"> </span><br class="">> Multipole models (up to quadrupoles)<span class="Apple-converted-space"> </span><br class="">><span class="Apple-converted-space"> </span><br class="">> plus some other custom made FF.<span class="Apple-converted-space"> </span><br class="">><span class="Apple-converted-space"> </span><br class="">> regards<span class="Apple-converted-space"> </span><br class="">><span class="Apple-converted-space"> </span><br class="">> Juerg<span class="Apple-converted-space"> </span><br class="">><span class="Apple-converted-space"> </span><br class="">> ------------------------------<wbr class="">------------------------------<wbr class="">--<span class="Apple-converted-space"> </span><br class="">> Juerg Hutter Phone : ++41 44 635 4491<span class="Apple-converted-space"> </span><br class="">> Institut für Chemie C FAX : ++41 44 635 6838<span class="Apple-converted-space"> </span><br class="">> Universität Zürich E-mail:<span class="Apple-converted-space"> </span><a href="mailto:hut...@chem.uzh.ch" target="_blank" rel="nofollow" class="">hut...@chem.uzh.ch</a><span class="Apple-converted-space"> </span><br class="">> Winterthurerstrasse 190<span class="Apple-converted-space"> </span><br class="">> CH-8057 Zürich, Switzerland<span class="Apple-converted-space"> </span><br class="">> ------------------------------<wbr class="">------------------------------<wbr class="">---<span class="Apple-converted-space"> </span><br class="">><span class="Apple-converted-space"> </span><br class="">> -----<a href="mailto:cp...@googlegroups.com" target="_blank" rel="nofollow" class="">cp...@googlegroups.com</a><span class="Apple-converted-space"> </span>wrote: -----<span class="Apple-converted-space"> </span><br class="">> To: "cp2k" <<a href="mailto:cp...@googlegroups.com" target="_blank" rel="nofollow" class="">cp...@googlegroups.com</a>><span class="Apple-converted-space"> </span><br class="">> From: "Pierre-André Cazade"<span class="Apple-converted-space"> </span><br class="">> Sent by:<span class="Apple-converted-space"> </span><a href="mailto:cp...@googlegroups.com" target="_blank" rel="nofollow" class="">cp...@googlegroups.com</a><span class="Apple-converted-space"> </span><br class="">> Date: 06/09/2020 02:41PM<span class="Apple-converted-space"> </span><br class="">> Subject: [CP2K:13490] Classical Forcefield<span class="Apple-converted-space"> </span><br class="">><span class="Apple-converted-space"> </span><br class="">> Dear CP2K users,<span class="Apple-converted-space"> </span><br class="">><span class="Apple-converted-space"> </span><br class="">> I would like to know which types of classical forcefields CP2K is capable of handling. I am well aware of the types of input formats CP2K can read (Amber, Charmm, Gromos) but I am more interested in the nature of the forcefield. Aside from Amber, Charmm and Gromos forcefields, can CP2K use AMOEBA? Can it use a multipolar model? What are the limits in terms of potential forms? etc<span class="Apple-converted-space"> </span><br class="">><span class="Apple-converted-space"> </span><br class="">> Regards,<span class="Apple-converted-space"> </span><br class="">> Pierre<span class="Apple-converted-space"> </span><br class="">> --<span class="Apple-converted-space"> </span><br class="">> You received this message because you are subscribed to the Google Groups "cp2k" group.<span class="Apple-converted-space"> </span><br class="">> To unsubscribe from this group and stop receiving emails from it, send an email to<span class="Apple-converted-space"> </span><a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank" rel="nofollow" class="">cp2k+unsubscribe@googlegroups.<wbr class="">com</a>.<span class="Apple-converted-space"> </span><br class="">> To view this discussion on the web visit<span class="Apple-converted-space"> </span><a href="https://groups.google.com/d/msgid/cp2k/b9f7720a-95df-4448-9bc2-4eb52ac0855co%40googlegroups.com" target="_blank" rel="nofollow" class="">https://groups.google.com/d/<wbr class="">msgid/cp2k/b9f7720a-95df-4448-<wbr class="">9bc2-4eb52ac0855co%<wbr class="">40googlegroups.com</a>.<span class="Apple-converted-space"> </span><br class="">> <span class="Apple-converted-space"> </span><br class="">><span class="Apple-converted-space"> </span><br class=""><br class="">--<span class="Apple-converted-space"> </span><br class="">Dr Pierre Cazade, PhD<span class="Apple-converted-space"> </span><br class="">AD3-023, Bernal Institute,<span class="Apple-converted-space"> </span><br class="">University of Limerick,<span class="Apple-converted-space"> </span><br class="">Plassey Park Road,<span class="Apple-converted-space"> </span><br class="">Castletroy, co. Limerick,<span class="Apple-converted-space"> </span><br class="">Ireland<span class="Apple-converted-space"> </span><br class=""><br class=""></blockquote></div></div><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><br class="webkit-block-placeholder"></div><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">--<span class="Apple-converted-space"> </span></span><br style="caret-color: rgb(0, 0, 0); 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