From chemistry-request@ccl.net Tue Jun 7 18:26:18 2005 Received: from classic.chem.msu.su (classic.chem.msu.su [158.250.32.143]) by server.ccl.net (8.13.1/8.13.1) with SMTP id j57MQBLD002253 for ; Tue, 7 Jun 2005 18:26:11 -0400 Received: from alexg (phys069b-2.chem.msu.ru [212.192.238.10] ) by classic.chem.msu.su (Hethmon Brothers Smtpd) ; Wed, 8 Jun 2005 02:25:59 +0000 Message-ID: <006901c56bb0$138dbf80$d2c8a8c0@alexg> Reply-To: "Alex. A. Granovsky" From: "Alex. A. Granovsky" To: "Brian Salter-Duke" , References: <200506030511.j535B9ba021246*at*server.ccl.net> <20050606225944.GB3561@bsalterduke1> Subject: Re: CCL:W:gOpenMol and Gamess MO plotting Date: Wed, 8 Jun 2005 02:27:22 +0400 Organization: MSU MIME-Version: 1.0 Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4522.1200 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4522.1200 X-Spam-Status: No, score=0.4 required=5.0 tests=DNS_FROM_RFC_ABUSE autolearn=no version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Hi! the cube option is supported only by the PC GAMESS, not GAMESS (US). Best regards, Alex Granovsky ----- Original Message ----- From: "Brian Salter-Duke" To: Sent: Tuesday, June 07, 2005 2:59 AM Subject: CCL:W:gOpenMol and Gamess MO plotting > On Mon, Jun 06, 2005 at 10:19:15AM +0200, Fco. Javier Modrego wrote: > > At 01:11 -0400 3/6/05, Gustavo, , Mercier wrote: > > >Hi! > > > > > >I am interested in plotting MO's computed using GAMESS-US. I've > > >tried several programs with limited succes (molden, molekel, > > >orbdraw) and now I am trying gOpenMol. > > > > > >Looking at the manual etc I need to generate a cube file that will > > >be converted to the plt format read by gOpenMol using a plugin. > > >However, it is not clear to me how to generate the cube file using > > >GAMESS-US. > > > > Look at the keyword PLTORB in the $CONTRL section of the Gamess' > > manual, then as stated in the gOpenMol pages, use Gamess2plt to > > convert a Gamess "cube" PUNCH file to a plt file. Otherwise if you > > can use a Mac , the program MacMolPlt is the easiest way of doing > > what you need. > > I thought that PLTORB and cube were completely different. PLTORB gives a > 2-dimensional grid but this is calculated in the pltorb graphics program > > from the data in the PUNCH file. A cube file contains the values in a > 3-dimension grid that can indeed be translated into a plt file for > gOpenMol. I do not see how PLTORB in $CONTRL can give you anything that > can be used by gOpenMol. Am I confused? > > > > I hope this can help you, > > > > Dr. F.J. Modrego > > Department of Inorganic Chemistry > > Facultad de Ciencias > > University of Zaragoza > > 50009 ZARAGOZA > > SPAIN > > Tel <34>-976-762288 > > Fax <34>-976-761187 > > E-mail: modrego*at*unizar.es > > > > > > To send e-mail to subscribers of CCL put the string CCL: on your Subject: > > line > > > > Send your subscription/unsubscription requests to: > > CHEMISTRY-REQUEST*at*ccl.net HOME Page: http://www.ccl.net | Jobs Page: > > http://www.ccl.net/jobs > > > > > > > > -- > Brian Salter-Duke (Brian Duke) b_duke*at*octa4.net.au > Post: 626 Melbourne Road, Spotswood, Vic 3015, Australia. > Phone: 03-93992847. Web: http://members.iinet.net.au/~linden1/brian/ > Honorary Researcher, Chemistry, Melbourne Univ, & Med. Chem., Monash Univ. > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your Subject: line > and send your message to: CHEMISTRY*at*ccl.net > > Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST*at*ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > If your is mail bouncing from ccl.net domain due to spam filters, please > use the Web based form from CCL Home Page > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > >