From chemistry-request@server.ccl.net Sat Nov 3 04:37:24 2001 Received: from web14909.mail.yahoo.com ([216.136.225.61]) by server.ccl.net (8.11.6/8.11.0) with SMTP id fA39bNB11197 for ; Sat, 3 Nov 2001 04:37:24 -0500 Message-ID: <20011103094027.59047.qmail@web14909.mail.yahoo.com> Received: from [195.87.113.134] by web14909.mail.yahoo.com via HTTP; Sat, 03 Nov 2001 01:40:27 PST Date: Sat, 3 Nov 2001 01:40:27 -0800 (PST) From: Alimet Ozen Subject: Re: CCL:SCIPCM Problem in Gaussian To: Nicolas Saettel Cc: chemistry@ccl.net In-Reply-To: <000001c163e6$17e02d00$ad504a81@mahler> MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Nicolas, I have been having similar problems with SCIPCM and these two links from CCL's own page helped me a lot: http://server.ccl.net/cgi-bin/ccl/message.cgi?2000+07+26+005+raw http://server.ccl.net/cgi-bin/ccl/message.cgi?1996+07+18+001+raw There you can find information on how to play with the parameters of SCIPCM calculations. I recommend you to run SCIPCM on g94 or PCM on g98. Or according to the advice of a colleague(G.Giacomo)you can optimize the geometries using onsager method first and then take the optimized geometries as the input file for SCIPCM calculation. Good luck with the solvents Best Regards Alimet Ozen ozensem@boun.edu.tr --- Nicolas Saettel wrote: > Hi all, > I am trying to run a SCIPCM calculation with > Gaussian98, but I get this > error message: > > WARNING! Serious error in surface integrals. > It is probable that some of the solute is outside > the cavity and/or > parts of the cavity surface cannot be reached from > the origin. > Try more integration points or a different set of > integration origins. > Surface Problems in SciFoc > > Do you know how to set more integration points, or > any other fix? > Thanks in advance, > > > Nicolas SAETTEL > http://www.nd.edu/~nsaettel > University of Notre Dame > Department of Chemistry and Biochemistry > NOTRE DAME, IN 46556 tel: +1 > (219) 631-4007 > > > > __________________________________________________ Do You Yahoo!? Find a job, post your resume. http://careers.yahoo.com From chemistry-request@server.ccl.net Sat Nov 3 18:59:26 2001 Received: from canter-n-siegel.schrodinger.com ([192.156.98.248]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fA3NxQB21202 for ; Sat, 3 Nov 2001 18:59:26 -0500 Received: (from announce@localhost) by canter-n-siegel.schrodinger.com (8.8.5/8.8.5) id QAA08740 for chemistry@ccl.net; Sat, 3 Nov 2001 16:02:27 -0800 Message-Id: <200111040002.QAA08740@canter-n-siegel.schrodinger.com> Subject: Schrodinger Announces the Release of MacroModel 7.2 To: chemistry@ccl.net Date: Sat, 3 Nov 2001 16:02:26 -0800 (PST) From: Schrodinger Announcements Reply-To: Schrodinger Information Account X-Mailer: ELM [version 2.5 PL0b2] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Schrodinger, Inc. is pleased to announce the general availability of MacroModel 7.2, the most trusted name in molecular modeling software. MacroModel 7.2 has been extended to fully interact with the new Project Facility in Maestro 4.1, our graphical user interface. The new project paradigm should significantly enhance efficiency and ease-of-use, especially for multiple simultaneous research projects and projects containing large numbers of structures, such as conformational analyses. The associated visual analysis tool, ePlayer, allows structures to be displayed sequentially. For instance, it is possible to play a movie of a dynamics trajectory to get a feel for the real motion of a molecule. The interface facilitates improved job monitoring and launching MacroModel jobs from previously prepared command files and also has a new panel specific to MINTA calculations. MacroModel 7.2 more efficiently launches local and remote jobs to and from all supported platforms. Free-energy perturbations and most conformational searches can be distributed across up to 100 processors of any supported platform type. With a large selection of force fields and advanced methods for conformational analysis, molecular dynamics, and free energy calculations, MacroModel is used in research labs around the world on a wide range of chemical and biochemical applications. Please visit http://www.schrodinger.com for more information.