<div dir="ltr">Dear Juerg,<div><br></div><div>As follow up questions:</div><div><br></div><div>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><br></div><div>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><br></div><div>Thanks again for your help.</div><div><br></div><div>Best regards,</div><div>Pierre </div><div><br>On Tuesday, June 9, 2020 at 3:31:54 PM UTC+1, Pierre-André Cazade wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Dear Juerg,
<br>
<br>Thank you for your answer. Another question, is it possible to have part
<br>of the ff provided by a file, let's say a charmm psf file, and the rest
<br>in CP2K input file?
<br>
<br>Regards,
<br>Pierre
<br>
<br>On 09/06/2020 14:25, <a href="mailto:hut...@chem.uzh.ch" target="_blank" rel="nofollow" onmousedown="this.href='mailto:hut...@chem.uzh.ch';return true;" onclick="this.href='mailto:hut...@chem.uzh.ch';return true;">hut...@chem.uzh.ch</a> wrote:
<br>> Hi
<br>>
<br>> besides simple pair potentials (with very general form of non-bonded terms),
<br>> there are FF of the form
<br>>
<br>> EAM embedded atom model
<br>> COS charge on spring (polarizable model)
<br>> Multipole models (up to quadrupoles)
<br>>
<br>> plus some other custom made FF.
<br>>
<br>> regards
<br>>
<br>> Juerg
<br>>
<br>> ------------------------------<wbr>------------------------------<wbr>--
<br>> Juerg Hutter Phone : ++41 44 635 4491
<br>> Institut für Chemie C FAX : ++41 44 635 6838
<br>> Universität Zürich E-mail: <a href="mailto:hut...@chem.uzh.ch" target="_blank" rel="nofollow" onmousedown="this.href='mailto:hut...@chem.uzh.ch';return true;" onclick="this.href='mailto:hut...@chem.uzh.ch';return true;">hut...@chem.uzh.ch</a>
<br>> Winterthurerstrasse 190
<br>> CH-8057 Zürich, Switzerland
<br>> ------------------------------<wbr>------------------------------<wbr>---
<br>>
<br>> -----<a href="mailto:cp...@googlegroups.com" target="_blank" rel="nofollow" onmousedown="this.href='mailto:cp...@googlegroups.com';return true;" onclick="this.href='mailto:cp...@googlegroups.com';return true;">cp...@googlegroups.com</a> wrote: -----
<br>> To: "cp2k" <<a href="mailto:cp...@googlegroups.com" target="_blank" rel="nofollow" onmousedown="this.href='mailto:cp...@googlegroups.com';return true;" onclick="this.href='mailto:cp...@googlegroups.com';return true;">cp...@googlegroups.com</a>>
<br>> From: "Pierre-André Cazade"
<br>> Sent by: <a href="mailto:cp...@googlegroups.com" target="_blank" rel="nofollow" onmousedown="this.href='mailto:cp...@googlegroups.com';return true;" onclick="this.href='mailto:cp...@googlegroups.com';return true;">cp...@googlegroups.com</a>
<br>> Date: 06/09/2020 02:41PM
<br>> Subject: [CP2K:13490] Classical Forcefield
<br>>
<br>> Dear CP2K users,
<br>>
<br>> 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
<br>>
<br>> Regards,
<br>> Pierre
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<br>>
<br>>
<br>
<br>--
<br>Dr Pierre Cazade, PhD
<br>AD3-023, Bernal Institute,
<br>University of Limerick,
<br>Plassey Park Road,
<br>Castletroy, co. Limerick,
<br>Ireland
<br>
<br></blockquote></div></div>