<html> <head> <meta http-equiv="Content-Type" content="text/html; charset=UTF-8"> </head> <body> Hi Thomas, Thank you for your answer. I agree there's no way to reproduce the Thole potential with how the core-shell model is, to my understanding, implemented in CP2K. My question is how one can extract q_core, q_shell, and k_cs from, let's say, CHARMM or AMOEBA Thole parameters. For example, for sodium and SWM4 in CHARMM, one can find: ATOM SOD SODD 1.000 ALPHA -0.157 ATOM OH2 ODW 0.00000 TYPE DOH2 ALPHA -0.97825258 THOLE 1.3 I assume the first value means q=q_core+q_shell. Then, there's the polarizability which I assume is in A**3. In CHARMM, k_cs=1000 kcal/mol/A**2 for all Drude oscillators. Finally, I think this relationship makes it possible to deduce k_cs and q_shell from one another: k_cs = (q_shell)**2/alpha (obviously one takes the absolute value of the alpha provided by CHARMM) The problem here is the homogeneity of the units. There's a missing conversion factor. So I wonder if anyone tried this before and what would it be? Finally there's the question of the sign of the q_shell. Is it given by the sign of the alpha parameter in CHARMM topology file? If so, it means all shells in CHARMM have a negative sign. Is it standard in the core-shell model for the charge of the shell to be negative? Similar questions arise when checking AMOEBA. Again for water: polarize 349 0.8370 0.3900 350 polarize 350 0.4960 0.3900 349 Here, the Thole factor (0.39) seems to be the same for all atom type save a couple of them. However, the polarizability is positive. Is it assumed that all shell charges are again negative or is the sign decided by other means? What is the meaning of the last column? Is it part of the exclusion list? I do realize this is an obscure forcefield discussion and that CP2K forum might not be the best place for this. My issue is that I need a polarizable model of water that can be used in CP2K and that is somewhat compatible with CHARMM36m for proteins. So, if anyone knows such a water model, I would be grateful if you could share it. Thanks, Pierre <div class="moz-cite-prefix">On 10/06/2020 10:17, Thomas Kühne wrote: </div> <blockquote type="cite" cite="mid:C5EA5FE1-1631-4F...@gmail.com"> <meta http-equiv="Content-Type" content="text/html; charset=UTF-8"> Dear Pierre, <div 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=""> </div> <div class="">Cheers, <div>Thomas</div> <div> <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="" moz-do-not-send="true">pierre.a...@gmail.com</a>>:</div> <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=""> </div> <div class="">As follow up questions:</div> <div 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=""> </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=""> </div> <div class="">Thanks again for your help.</div> <div class=""> </div> <div class="">Best regards,</div> <div class="">Pierre </div> <div 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, Thank you for your answer. Another question, is it possible to have part of the ff provided by a file, let's say a charmm psf file, and the rest in CP2K input file? Regards, Pierre On 09/06/2020 14:25, <a href="mailto:hut...@chem.uzh.ch" target="_blank" rel="nofollow" class="" moz-do-not-send="true">hut...@chem.uzh.ch</a> wrote: > Hi > > besides simple pair potentials (with very general form of non-bonded terms), > there are FF of the form > > EAM embedded atom model > COS charge on spring (polarizable model) > Multipole models (up to quadrupoles) > > plus some other custom made FF. > > regards > > Juerg > > -------------------------------------------------------------- > Juerg Hutter Phone : ++41 44 635 4491 > Institut für Chemie C FAX : ++41 44 635 6838 > Universität Zürich E-mail: <a href="mailto:hut...@chem.uzh.ch" target="_blank" rel="nofollow" class="" moz-do-not-send="true">hut...@chem.uzh.ch</a> > Winterthurerstrasse 190 > CH-8057 Zürich, Switzerland > --------------------------------------------------------------- > > -----<a href="mailto:cp...@googlegroups.com" target="_blank" rel="nofollow" class="" moz-do-not-send="true">cp...@googlegroups.com</a> wrote: ----- > To: "cp2k" <<a href="mailto:cp...@googlegroups.com" target="_blank" rel="nofollow" class="" moz-do-not-send="true">cp...@googlegroups.com</a>> > From: "Pierre-André Cazade" > Sent by: <a href="mailto:cp...@googlegroups.com" target="_blank" rel="nofollow" class="" moz-do-not-send="true">cp...@googlegroups.com</a> > Date: 06/09/2020 02:41PM > Subject: [CP2K:13490] Classical Forcefield > > Dear CP2K users, > > 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 > > Regards, > Pierre > -- > 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 <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank" rel="nofollow" class="" moz-do-not-send="true">cp2k+unsubscribe@googlegroups.com</a>. > To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/b9f7720a-95df-4448-9bc2-4eb52ac0855co%40googlegroups.com" target="_blank" rel="nofollow" class="" moz-do-not-send="true">https://groups.google.com/d/msgid/cp2k/b9f7720a-95df-4448-9bc2-4eb52ac0855co%40googlegroups.com</a>. > > -- Dr Pierre Cazade, PhD AD3-023, Bernal Institute, University of Limerick, Plassey Park Road, Castletroy, co. Limerick, Ireland </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=""> </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="">-- <br 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; 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To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp...@googlegroups.com" moz-do-not-send="true">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/C5EA5FE1-1631-4F00-B9DD-20C1807D9589%40gmail.com?utm_medium=email&utm_source=footer" moz-do-not-send="true">https://groups.google.com/d/msgid/cp2k/C5EA5FE1-1631-4F00-B9DD-20C1807D9589%40gmail.com</a>. </blockquote> <pre class="moz-signature" cols="72">-- Dr Pierre Cazade, PhD AD3-023, Bernal Institute, University of Limerick, Plassey Park Road, Castletroy, co. Limerick, Ireland</pre> </body> </html>