Hello Dorothea Golze<div>Could you please tell me how to convert that eam file from lammps because it would be useful to convert same for other metals too. </div><div>Thanks in advance </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, 29 August 2012 at 15:06:55 UTC+5:30 hut...@pci.uzh.ch wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi Have a look at <a href="http://www.cp2k.org" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=http://www.cp2k.org&source=gmail&ust=1751707514767000&usg=AOvVaw30h9KKUyp4IXwmNh6BWviU">www.cp2k.org</a>. CP2K is now hosted at sourceforge using SVN. Juerg -------------------------------------------------------------- Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a> Physical Chemistry Institute FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a> University of Zurich E-mail: <a href data-email-masked rel="nofollow">hut...@pci.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zurich, Switzerland --------------------------------------------------------------- -----<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> wrote: ----- To: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> From: Chuong Sent by: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> Date: 08/29/2012 11:27AM Cc: <a href data-email-masked rel="nofollow">dorothe...@googlemail.com</a> Subject: Re: [CP2K:4002] EAM Force Field for Au Thank you very much Dorothea! May I ask you where did you put it? I just updated my cp2k with "cvs update" but I did not found anything new in /tests/Fist/EAM_LIB Yours, Chuong Le mardi 28 août 2012 15:24:29 UTC+2, Dorothea Golze a écrit :Hi, I added the EAM file for Au (converted it from LAMMPS ). It's in svn now. Regards, Dorothea 2012/8/28 Chuong <<a href data-email-masked rel="nofollow">nguyen.h...@gmail.com</a>> Hello, In the end, is there Au parameter file available for the EAM forcefield? Yours, Nguyen Huu Chuong Le mardi 7 octobre 2008 17:06:13 UTC+2, Teo a écrit :As a follow up to your question: the precise description of the EAM file format read by cp2k is now in the CVS. In few hours it should be as well online at the link:<a href="http://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=http://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/&source=gmail&ust=1751707514767000&usg=AOvVaw335vyWEYo-fcrBl-26nbeU">http://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/</a> NONBONDED/EAM.html Teo On 30 Sep 2008, at 20:11, nadler wrote: > > Dear all > > I would like to do a classical simulation of a Au surface with water > on it using the embedded atom method (EAM) for the Au atoms. In tests/ > Fist/regtests-3 I found examples and a potential file (tests/Fist/EAM/ > CU.pot) for Cu which I applied successfully. Now I am looking at the > paper by Foiles, Baskes, Daw in PRB 32 (12), p. 7983, in 1986 and I do > find the parameters for Au but it is not obvious to me how to > translate these parameters into a potential file that is needed by > cp2k. > > My questions are: > How is this done? What do I need to do? > > Thanks a lot! > > Cheers > Roger > > -- You received this message because you are subscribed to the Google Groups "cp2k" group. To view this discussion on the web visit <a href="https://groups.google.com/d/msg/cp2k/-/i6IzmOG8I8gJ" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://groups.google.com/d/msg/cp2k/-/i6IzmOG8I8gJ&source=gmail&ust=1751707514768000&usg=AOvVaw3DeOrLqlhgmNaeQWFMrbfA">https://groups.google.com/d/msg/cp2k/-/i6IzmOG8I8gJ</a>. To post to this group, send email to <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>. 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