From cresimm@POP.univ-lille1.fr Wed Mar 12 09:28:49 1997 Received: from lilserv.univ-lille1.fr for cresimm@POP.univ-lille1.fr by www.ccl.net (8.8.3/950822.1) id IAA02586; Wed, 12 Mar 1997 08:56:22 -0500 (EST) Received: from omega.univ-lille1.fr (omega.univ-lille1.fr [134.206.1.35]) by lilserv.univ-lille1.fr (8.7.6/jtpda-5.1) with SMTP id PAA10293 for ; Wed, 12 Mar 1997 15:00:37 +0100 (MET) Received: by omega.univ-lille1.fr; id AA09046; Wed, 12 Mar 1997 14:56:18 +0100 Message-Id: <9703121356.AA09046@omega.univ-lille1.fr> X-Sender: cresimm@pop.univ-lille1.fr X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 12 Mar 1997 16:01:16 -0100 To: chemistry@www.ccl.net From: CRESIMM Subject: CCL: porphyrins Dear netters I am just in the beginning of preparation of my thesis. I would greatly appreciate receiving an information(references of recent reviews ,etc...)about the present state of the art in the field of molecular mechanics/quantum chemical calculations and vibrational spectroscopy(Raman,Resonnance raman)of porphyrins and porphyrins containing proteins. Any advise is greatly appreciated. Thank you TAZI MOUHSINE From mdoyle@msi.com Wed Mar 12 14:28:53 1997 Received: from nic.cerf.net for mdoyle@msi.com by www.ccl.net (8.8.3/950822.1) id NAA04529; Wed, 12 Mar 1997 13:51:35 -0500 (EST) Received: from mica.msi.com (mica.msi.com [146.202.6.217]) by nic.cerf.net (8.8.5/8.8.8) with SMTP id KAA15723 for ; Wed, 12 Mar 1997 10:51:25 -0800 (PST) Received: from by mica.msi.com (4.1/SMI-4.1) id AB20078; Wed, 12 Mar 97 10:56:09 PST Message-Id: <3.0.32.19970312125134.006b5d04@146.202.6.217> X-Sender: mdoyle@146.202.6.217 X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Wed, 12 Mar 1997 12:51:51 -0600 To: chemistry@www.ccl.net From: Michael Doyle Subject: Incorrect posting Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear CCLers. It appears that a mesage that was intended for transfer to the CCL job posting FTP server has inadvertantly been copied to the main list. This is completely my error and I appologise immediately for the accidental contravention of the CCL list rules. This was a personal error and is neither a relflection of my view nor that of my company MJD -=-=-=-=-=-=-=-=-=-=-=- Michael Doyle @ MSI Applications Science Manager US-Materials WRK 281-364-8555 FAX 281-364-0210 VOX 281-775-9012 HME 281-363-0361 (VOX&FAX) CAR 281-386-5211 WEB www.msi.com -=-=-=-=-=-=-=-=-=-=-=- From gomide@power.ufscar.br Wed Mar 12 17:28:55 1997 Received: from power.ufscar.br for gomide@power.ufscar.br by www.ccl.net (8.8.3/950822.1) id RAA06323; Wed, 12 Mar 1997 17:24:58 -0500 (EST) Received: by power.ufscar.br (940816.SGI.8.6.9/911001.SGI) id TAA03041; Wed, 12 Mar 1997 19:21:12 -0300 Date: Wed, 12 Mar 1997 19:21:10 -0300 (BST) From: "Luiz C. Gomide" To: LONGO@NPD.UFPE.BR cc: chemistry@www.ccl.net Subject: Re: CCL:Solvent mutation In-Reply-To: <01IGE5TWAJ828X1ISQ@NPD.UFPE.BR> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Longo, the best thing to do is: - solute mutation to a dummy in water - solute mutation to a dummy in methanol You will get the free energy of transfer. By L C Gomide Freitas DQ-UFSCAR-BRAZIL On Tue, 11 Mar 1997 LONGO@NPD.UFPE.BR wrote: > > Hi there, > > Could anyone give me some pointers or references of MC or MD > simulations involving **solvent** mutation? That is, the solute > is kept the same during simulation, but the solvent is changed > eg., water to methanol, so that you can get the free energy > difference of going from one solvent to the other? > > Thanks a lot, > > Ricardo Longo > longo@npd.ufpe.br > DQF-UFPE - Brazil > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: LONGO@NPD.UFPE.BR > -- Original Sender From: Address: LONGO@NPD.UFPE.BR > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html >