From owner-chemistry@ccl.net Sat Sep 2 02:51:00 2017 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor{}fluor.quimica.uniovi.es" To: CCL Subject: CCL: feature scale modelling Message-Id: <-52960-170902024146-19347-zJXFRS4IaTxAz+hzyjs+Kw,server.ccl.net> X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Sat, 2 Sep 2017 08:02:05 +0200 MIME-Version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor]^[fluor.quimica.uniovi.es] On Fri, Sep 01, 2017 at 03:30:29PM -0700, Jeya Vimalan jeyavimalan2k|gmail.com wrote: > Hi All, > Does any one know, what a feature scale modelling is? > Anything would help. > Jeya Modelling to a reduced or enlarged scale? Best regards, Víctor Luaña -- . . "Never let your sense of morals prevent you from doing / `' \ what is right." /(o)(o)\ -- Salvor Hardin, "Foundation" /`. \/ .'\ / '`'` \ | \'`'`/ | | |'`'`| | \/`'`'`'\/ ==(((==)))===================================+=========================== ! Dr.Víctor Luaña, in silico chemist & prof. ! ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! ! e-mail: ! ! phone: +34-985-103491 fax: +34-985-103125 ! +--------------------------------------------+ GroupPage: Articles: git-hub: ORCID: 0000-0003-4585-4627; RID: H-2045-2015 From owner-chemistry@ccl.net Sat Sep 2 07:47:00 2017 From: "Fco. Javier Modrego Perez modrego/a\unizar.es" To: CCL Subject: CCL: feature scale modelling Message-Id: <-52961-170902074448-9666-kepWK1I8SItPhOMRcYy/YA*o*server.ccl.net> X-Original-From: "Fco. Javier Modrego Perez" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Sat, 2 Sep 2017 13:44:34 +0200 Mime-Version: 1.0 (Mac OS X Mail 9.3 \(3124\)) Sent to CCL by: "Fco. Javier Modrego Perez" [modrego[#]unizar.es] Well, a quick search o google directs to several sites and papers related to the modeling of CVD processes and semiconductor manufacturing. Could your question be related to that field? F.J. Modrego Dept. of Inorganic Chemistry University of Zaragoza, Spain > El 2 sept 2017, a las 0:30, Jeya Vimalan jeyavimalan2k|gmail.com escribió: > > Hi All, > Does any one know, what a feature scale modelling is? > Anything would help. > Jeya From owner-chemistry@ccl.net Sat Sep 2 09:51:01 2017 From: "Michael K. Gilson mgilson]*[ucsd.edu" To: CCL Subject: CCL: D3R Grand Challenge 3 Now Open! Message-Id: <-52962-170902094158-11319-4EM9QGQhDz/0cFr3r52v3g() server.ccl.net> X-Original-From: "Michael K. Gilson" Content-Language: en-US Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Sat, 2 Sep 2017 06:41:52 -0700 MIME-Version: 1.0 Sent to CCL by: "Michael K. Gilson" [mgilson^ucsd.edu] Dear Colleagues, We are excited to announce the opening of D3R's Grand Challenge 3! The Stage 1 pose prediction component ends October 1, and the full challenge closes December 1. Full information, registration, and data package downloads, are available at https://drugdesigndata.org/about/grand-challenge-3 Happy docking! The D3R Team -- Michael K. Gilson, M.D., Ph.D. Professor, Skaggs School of Pharmacy and Pharmaceutical Sciences UC San Diego 9500 Gilman Drive La Jolla, CA 92093-0736 voice: 858-822-0622 http://gilson.ucsd.edu http://bindingdb.org http://drugdiscovery.ucsd.edu http://drugdesigndata.org From owner-chemistry@ccl.net Sat Sep 2 18:58:00 2017 From: "Zhiqiang Zhang zhangzq/./udel.edu" To: CCL Subject: CCL:G: Gaussian SCRF error "No solvent atoms in DisRep" Message-Id: <-52963-170902183749-9000-6I5kZlu58TMvBJ7NxUPQKQ!^!server.ccl.net> X-Original-From: "Zhiqiang Zhang" Date: Sat, 2 Sep 2017 18:37:47 -0400 Sent to CCL by: "Zhiqiang Zhang" [zhangzq{=}udel.edu] Hi all, I am doing calculation with solvent and get the error "No solvent atoms in DisRep" at the end. I am trying to include the dispersion and repulsion correction in my calculation. My input file: # opt() freq m062x/6-311G(2df,p) SCRF(CPCM, solvent=AceticAcid, read) Title Card Required 0 1 O 0.00000000 0.00000000 0.11813800 H 0.00000000 0.75681000 -0.47255200 H 0.00000000 -0.75681000 -0.47255200 dis rep cav /*End of my input file*/ The last two lines of the log files: No solvent atoms in DisRep. Error termination via Lnk1e in /opt/shared/gaussian/g09d01/g09/l301.exe at Sat Sep 2 17:24:24 2017. Does anybody know how to resolve this issue?