From DINO@martos.bme.hu Wed Nov 13 07:37:26 1996 Received: from ns.bme.hu for DINO@martos.bme.hu by www.ccl.net (8.8.2/950822.1) id HAA03325; Wed, 13 Nov 1996 07:33:34 -0500 (EST) Received: from sonya.martos.bme.hu (sonya.martos.bme.hu [152.66.141.1]) by ns.bme.hu (8.7.5/8.7.3) with SMTP id NAA19919 for ; Wed, 13 Nov 1996 13:29:49 +0100 (MET) Received: from MARTOS/SpoolDir by sonya.martos.bme.hu (Mercury 1.13); Wed, 13 Nov 96 14:32:31 +0100 Received: from SpoolDir by MARTOS (Mercury 1.13); Wed, 13 Nov 96 14:32:23 +0100 From: "Dino" Organization: Martos Flora Kollegium To: chemistry@www.ccl.net Date: Wed, 13 Nov 1996 14:32:08 +0100 Subject: circular dichroism X-Confirm-Reading-To: "Dino" X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail v3.22 Message-ID: <602B8A6EC0@sonya.martos.bme.hu> Dear netters, Would anyone tell me which package is able to calculate CD related properties (oscillator strength, rotatory strength etc...) ? Sincerely Denes Szieberth dino@martos.bme.hu ********************** Dino, the punk panther ********************** From val@nmr1.ioc.ac.ru Wed Nov 13 11:37:46 1996 Received: from nmr1.ioc.ac.ru for val@nmr1.ioc.ac.ru by www.ccl.net (8.8.2/950822.1) id KAA04744; Wed, 13 Nov 1996 10:52:15 -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 TAA29745 for ; Wed, 13 Nov 1996 19:52:37 +0400 Date: Wed, 13 Nov 96 18:52:34 +0300 From: "Ananikov V.P." Message-Id: <78530.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: SUMMARY: All atom Force Field Dear CCL's, Here is the answers I have been received on my request about full periodic table force fields. Thank you very much to all! regards, Valentin. My original quesion: Dear CCL'ers, I am looking for programs (preferably freeware or shareware) with full periodic table force fields: all atom type version of the YETI force field, Universal Force Field, DREIDING-style scheme and other. I will summarize. Thank you. Sincerely, Valentin. Answers: ____________________________________________________________ Date: Fri, 08 Nov 1996 12:14:14 +0000 From: katagiri Organization: Queen's University of Belfast X-Mailer: Mozilla 3.0 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: val@nmr1.ioc.ac.ru Subject: Re: CCL:All atom Force Field References: <82134.val@nmr1.ioc.ac.ru> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Ananikov, Use Cerius2 (Molecular Simulations, Inc.) for universal force field. Good luck, -Masa ________________________________________________________________ Date: Thu, 7 Nov 96 14:01:02 -0500 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9611071901.AA18339@hyper.hyper.com> To: Subject: Re: CCL:All atom Force Field Hi, Valentin. > I am looking for programs (preferably freeware or shareware) with > full periodic table force fields: all atom type version of the YETI force > field, Universal Force Field, DREIDING-style scheme and other. HyperChem's MM+ extensions to MM2 use a scheme similar to the Dreiding force field. The software is commercial, not freeware or shareware. I can send more details on request. Regards, Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com _______________________________________________________________ Date: Thu, 07 Nov 1996 12:07:26 -0800 From: Willie Cui Organization: MicroSimulations X-Mailer: Mozilla 2.0 (Win95; I; 16bit) MIME-Version: 1.0 To: val@nmr1.ioc.ac.ru Subject: Re: CCL:All atom Force Field References: <82134.val@nmr1.ioc.ac.ru> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Take a look at the Page 1 of the C&E News, the Nov. 4th issue or visit our Web site. AccuModel use UFF in addition to MM3. It is powerful, accurate, and easy-to-use. It sells for $499 industrial and $249 academic. Willie Cui, Ph.D. Voice: (201)512-0486 MicroSimulations Fax: (201)512-0489 478 Green Mountain Road email: info@microsimulations.com Mahwah, NJ 07430 URL: http://www.microsimulations.com ______________________________________________________________________ @ 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 @