From val@nmr1.ioc.ac.ru Sun Dec 22 03:11:15 1996 Received: from nmr1.ioc.ac.ru for val@nmr1.ioc.ac.ru by www.ccl.net (8.8.3/950822.1) id CAA15995; Sun, 22 Dec 1996 02:29:11 -0500 (EST) Received: from [193.233.3.213] (nmr-v.ioc.ac.ru [193.233.3.213]) by nmr1.ioc.ac.ru (8.6.12/8.6.9) with SMTP id KAA27856 for ; Sun, 22 Dec 1996 10:29:28 +0300 Date: Sun, 22 Dec 96 10:27:04 +0300 From: "Ananikov V.P." Message-Id: <50921.val@nmr1.ioc.ac.ru> X-Minuet-Version: Minuet1.0_Beta_17A Reply-To: X-POPMail-Charset: IBM 8-Bit To: chemistry@www.ccl.net Subject: Re: NMR prediction On Wed, 18 Dec 1996 08:54:32 +0100 (MET), Gianluca Sbardella wrote: > > >Dear colleagues, >I'm looking for a good program (freeware) for the prediction of NMR >spectra of given structures.Can anybody help me? >Any reference (ftp sites or eveything else..) would be appreciated. >Thank you a lot in advance, > >Gianluca Sbardella > Dear Dr. Gianluca, If you are looking for nmr software a good point to start is NMR Software List prepared by P.Lundberg (Peter.Lundberg@chem.umu.se) available at: http://www.chem.umu.se/divisions/fk/EduNMRSoft.html For practical purpose, it is good to begining with the programs calculating chemical shift with additivity relationships, usually they are simple and easy to use. I think there is no freeware in this class of programs because of for increasing accuracy a very large data base with experimental chemical shifts is needed. You can try ACD/CNMR for 13C and ACD/HNMR for 1H chemical shift prediction. ACD/CNMR v1.0, 1995 uses an internal data base with over than 120,000 experimental chemical shifts and calculates 13C NMR spectra for almost any drawn structure. Demos are available at: http://www.acdlabs.com The people interesting in additional information about ACD Inc. products may subscribe to ACDLabs_prog mailing list. To receive more info send an e-mail with HELP in the body of the letter to: ACDLabs_prog-Request@nmr1.ioc.ac.ru (some authors of ACD/NMR package are subscribed to this list). Happy new year! best wishes, Valentin. Valentin P. Ananikov (Post-Graduate Student) NMR Laboratory N.D. Zelinsky Institute of Organic Chemistry Leninsky Prospect 47 Moscow 117913 Russia e-mail: val@nmr1.ioc.ac.ru Fax (095) 135 5328 Phone (095) 135 9094, (095) 938 3536 From ccl@www.ccl.net Sun Dec 22 06:11:15 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id FAA16207; Sun, 22 Dec 1996 05:14:36 -0500 (EST) Received: from ibs.ibs.fr for hinsen@lmspc1.ibs.fr by bedrock.ccl.net (8.8.3/950822.1) id FAA18318; Sun, 22 Dec 1996 05:14:34 -0500 (EST) Received: from lmspc1.ibs.fr (hinsen@lmspc1.ibs.fr [192.134.36.141]) by ibs.ibs.fr (8.6.12/8.6.12) with ESMTP id LAA20216; Sun, 22 Dec 1996 11:15:44 +0100 Received: (from hinsen@localhost) by lmspc1.ibs.fr (8.8.4/8.8.4) id LAA07304; Sun, 22 Dec 1996 11:13:37 +0100 Date: Sun, 22 Dec 1996 11:13:37 +0100 Message-Id: <199612221013.LAA07304@lmspc1.ibs.fr> From: Konrad Hinsen To: raeker@saturn.kent.edu CC: chemistry@ccl.net In-reply-to: (raeker@saturn.kent.edu) Subject: Re: CCL:CCL: Sample OpenGL code for Molecular Display. > Does anyone have sample OpenGL code for 3D display of molecules > (stick, ball and stick, or CPK) that they would be willing to share. I > am working on a GUI for some of my programs and would like to include > display of molecules and density surfaces. I can do the coding An alternative you could consider is using VRML. VRML code is easy to produce, and there are a number of VRML browsers available for free. I do have some VRML producing code (written in Python), including support for wireframe and all-and-stick models for molecules, in case anyone is interested. -- ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsen@ibs.ibs.fr Laboratoire de Dynamique Moleculaire | Tel.: +33-4.76.88.99.28 Institut de Biologie Structurale | Fax: +33-4.76.88.54.94 41, av. des Martyrs | Deutsch/Esperanto/English/ 38027 Grenoble Cedex 1, France | Nederlands/Francais -------------------------------------------------------------------------------