From lnl@novo.dk Thu Nov 9 05:32:33 1995 Received: from sentry.novo.dk for lnl@novo.dk by www.ccl.net (8.6.10/950822.1) id FAA22716; Thu, 9 Nov 1995 05:30:18 -0500 Received: from bisse.novo.dk by sentry.novo.dk; (5.65v3.0/1.1.8.2/28Sep94-0345PM) id AA30059; Thu, 9 Nov 1995 11:30:11 +0100 Received: by bisse.novo.dk (931110.SGI/930416.SGI) for @sentry.novo.dk:chemistry@www.ccl.net id AA15231; Thu, 9 Nov 95 11:28:08 +0100 Date: Thu, 9 Nov 95 11:28:08 +0100 From: lnl@novo.dk (Leif Norskov) Message-Id: <9511091028.AA15231@bisse.novo.dk> To: chemistry@www.ccl.net Subject: Re: structure of d4T TJ O'Donnell asked about d4T (and I have no idea, what it could be). He also mentioned 3TC: > The NY Times and Chicago Tribune reported today about the FDA > approval of 3TC. They didn't even give the (equally obscure) > names lamivudine or epivir. I guess its too much to ask > that they give a proper chemical name, much less a structure. > Well, I found 3TC=lamivudine=epivir easily enough. Maybe it would be of general interest to know how you found it ? [ I could not, and asked my chemistry friends, who informed me that it is (2'R-cis)-2'-deoxy-3'-thiacytidine ] While we are at it, TJ O'Donnell wants "a real structure (2D or 3D) of d4T". That made me wonder just how commonly used Smiles strings are. Would most CCL'ers be able to decipher "N1C(=O)N(C=C[C]1N)C2OC(C3C2S3)CO" as the equivalent of 2'R-cis)-2'-deoxy-3'-thiacytidine (minus chirality) ? Commercial software like Catalyst, Daylight and Sybyl support it, but is there anything for academic users ? Regards, Leif Norskov Novo Nordisk A/S Copenhagen Denmark lnl@novo.dk From mcgsw@cotton.vislab.olemiss.edu Thu Nov 9 08:17:35 1995 Received: from sun1.mcsr.olemiss.edu for mcgsw@cotton.vislab.olemiss.edu by www.ccl.net (8.6.10/950822.1) id IAA24161; Thu, 9 Nov 1995 08:09:12 -0500 Received: from cotton.vislab.olemiss.edu by sun1.mcsr.olemiss.edu (4.1/SMI-4.1) id AA24896; Thu, 9 Nov 95 07:12:43 CST Received: by cotton.vislab.olemiss.edu (4.1/SMI-4.1) id AA29603; Thu, 9 Nov 95 07:09:09 CST Date: Thu, 9 Nov 1995 07:09:08 -0600 (CST) From: Scott Weston To: "Dr. T. J. O'Donnell" Cc: "osc comp. chem. list" Subject: re: d4T/stavudine Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII TJ, d4T is a nucleoside HIV reverse transcriptase inhibitor also known by its generic name of stavudine or trade name of Zerit(R). Its chemical name is 2',3'-didehydro-2',3'-dideoxythymidine, and it is a Bristol-Myers Squibb product. A chemical structure may be found at http://pharminfo.com./pubs/msb/stavud.html. Hope this helps, Scott ================================================================= Scott Weston Lab Phone: (601) 232-7187 Grad. Student Lab FAX: (601) 232-5118 Dept. of Medicinal Chemistry Home Phone: (601) 234-0067 University of Mississippi mcgsw@cotton.vislab.olemiss.edu University, MS 38677 ================================================================= From slayten@cas.org Thu Nov 9 08:25:30 1995 Received: from srv01s4.cas.org for slayten@cas.org by www.ccl.net (8.6.10/950822.1) id IAA24135; Thu, 9 Nov 1995 08:05:55 -0500 Date: Thu, 9 Nov 95 08:05:21 EST From: slayten@cas.org (Steve Layten x3451) Message-Id: <9511090805.AA26954@cas.org> Subject: Re: CCL:structure of d4T In-Reply-To: <9511091028.AA15231@bisse.novo.dk> of Thu, 9 Nov 95 11:28:08 +0100 To: lnl@novo.dk Cc: chemistry@www.ccl.net a search for d4t in the CAS Registry file on STN did not find any answers. A search for that term in the CAPLUS file on STN found 111 answers. The first reference cited indicated that d4t is 2',3'-Didehydro-3'-deoxythymidine. (an anti-aids drug, alternate name stavudine.) Going back to the Registry file, I found "D 4T" (note the space) had two answers. This nucleoside and N-[3-(4-Methylphenoxy)-2-hydroxypropyl]- tert-butylamine. I think the structure referred to in the original message is the former nucleoside. 2-D structure diagrams can be obtained for both substances in the CAS Registry file on STN. A CONCORD (Tripos, Inc.) generated 3D structure of the latter substance can be downloaded from STN. Regards, Steve Layten >Date: Thu, 9 Nov 95 11:28:08 +0100 >From: lnl@novo.dk (Leif Norskov) >Subject: CCL:structure of d4T >Sender: Computational Chemistry List > >TJ O'Donnell asked about d4T (and I have no idea, what it could be). >He also mentioned 3TC: > > > The NY Times and Chicago Tribune reported today about the FDA > > approval of 3TC. They didn't even give the (equally obscure) > > names lamivudine or epivir. I guess its too much to ask > > that they give a proper chemical name, much less a structure. > > Well, I found 3TC=lamivudine=epivir easily enough. > > >Maybe it would be of general interest to know how you found it ? >[ I could not, and asked my chemistry friends, who informed me > that it is (2'R-cis)-2'-deoxy-3'-thiacytidine ] > >While we are at it, TJ O'Donnell wants "a real structure (2D or 3D) of d4T". >That made me wonder just how commonly used Smiles strings are. >Would most CCL'ers be able to decipher "N1C(=O)N(C=C[C]1N)C2OC(C3C2S3)CO" >as the equivalent of 2'R-cis)-2'-deoxy-3'-thiacytidine (minus chirality) ? >Commercial software like Catalyst, Daylight and Sybyl support it, >but is there anything for academic users ? > >Regards, > >Leif Norskov >Novo Nordisk A/S >Copenhagen >Denmark >lnl@novo.dk -- Steven W. Layten, Senior Research Scientist Chemical Abstracts Service, PO Box 3012, Columbus, OH 43210 +1 614 447 3600 INET: slayten@cas.org FAX: +1 614 447 3813 # # # Speaking only for myself, and NOT for Chemical Abstracts Service! # # # From tj@eecs.uic.edu Thu Nov 9 11:47:41 1995 Received: from mail.eecs.uic.edu for tj@eecs.uic.edu by www.ccl.net (8.6.10/950822.1) id LAA28803; Thu, 9 Nov 1995 11:45:31 -0500 Received: from bert.eecs.uic.edu (bert.eecs.uic.edu [128.248.166.23]) by mail.eecs.uic.edu (8.6.11/8.6.10) with ESMTP id KAA03167 for ; Thu, 9 Nov 1995 10:45:32 -0600 From: tj ODonnell Received: (tj@localhost) by bert.eecs.uic.edu (8.6.10/8.6.10) id KAA21451 for chemistry@www.ccl.net; Thu, 9 Nov 1995 10:45:50 -0600 Message-Id: <199511091645.KAA21451@bert.eecs.uic.edu> Subject: re: d4T/stavudine To: chemistry@www.ccl.net (CCL) Date: Thu, 9 Nov 1995 10:45:50 -0600 (CST) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1409 Forwarded message: > From mcgsw@cotton.vislab.olemiss.edu Thu Nov 9 07:09:19 1995 > TJ, > > d4T is a nucleoside HIV reverse transcriptase inhibitor also known > by its generic name of stavudine or trade name of Zerit(R). Its > chemical name is 2',3'-didehydro-2',3'-dideoxythymidine, and it is a > Bristol-Myers Squibb product. A chemical structure may be found at > http://pharminfo.com./pubs/msb/stavud.html. > > > Hope this helps, > > Scott > > ================================================================= > Scott Weston Lab Phone: (601) 232-7187 > Grad. Student Lab FAX: (601) 232-5118 > Dept. of Medicinal Chemistry Home Phone: (601) 234-0067 > University of Mississippi mcgsw@cotton.vislab.olemiss.edu > University, MS 38677 > ================================================================= > Warning to people: http://pharminfo.com./pubs/msb/stavud.html is wrong. It does not show the pyrimidine ring of 3TC=stavudine=Zerit=2',3'-didehydro-2',3'-dideoxythymidine. -- *---------------------------------------------------------------------* * If you need a quote: http://www.eecs.uic.edu/~tj/quotes.html * *---------------------------------------------------------------------* | Dr. TJ O'Donnell > tj@eecs.uic.edu < http://www.eecs.uic.edu/~tj/ | *---------------------------------------------------------------------* From tj@eecs.uic.edu Thu Nov 9 12:02:40 1995 Received: from mail.eecs.uic.edu for tj@eecs.uic.edu by www.ccl.net (8.6.10/950822.1) id LAA28715; Thu, 9 Nov 1995 11:40:56 -0500 Received: from bert.eecs.uic.edu (bert.eecs.uic.edu [128.248.166.23]) by mail.eecs.uic.edu (8.6.11/8.6.10) with ESMTP id KAA03045 for ; Thu, 9 Nov 1995 10:40:57 -0600 From: tj ODonnell Received: (tj@localhost) by bert.eecs.uic.edu (8.6.10/8.6.10) id KAA21298 for chemistry@www.ccl.net; Thu, 9 Nov 1995 10:41:15 -0600 Message-Id: <199511091641.KAA21298@bert.eecs.uic.edu> Subject: structure of 3TC/d4T To: chemistry@www.ccl.net (CCL) Date: Thu, 9 Nov 1995 10:41:15 -0600 (CST) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 2183 > > TJ O'Donnell asked about d4T (and I have no idea, what it could be). > He also mentioned 3TC: > > Maybe it would be of general interest to know how you found it ? > [ I could not, and asked my chemistry friends, who informed me > that it is (2'R-cis)-2'-deoxy-3'-thiacytidine ] I found 3TC referred to in http://health.nyam.org:8000/public_html/network/sf.html after a NetSearch using http://home.mcom.com/home/internet-search.html Info in sf.html connected 3TC to Epivir and lamivudine. I usually rely on the Merck Index to decipher the plethora of chemical synonyms, but the latest edition (1989) did not have these relatively new drugs. Is there a Merck Index on-line? I thought I heard about this a while back. Sure would be swell. > > While we are at it, TJ O'Donnell wants "a real structure (2D or 3D) of d4T". > That made me wonder just how commonly used Smiles strings are. > Would most CCL'ers be able to decipher "N1C(=O)N(C=C[C]1N)C2OC(C3C2S3)CO" > as the equivalent of 2'R-cis)-2'-deoxy-3'-thiacytidine (minus chirality) ? > Commercial software like Catalyst, Daylight and Sybyl support it, > but is there anything for academic users ? > > Leif Norskov > Novo Nordisk A/S > Copenhagen > Denmark > lnl@novo.dk I would like to see wider acceptance and use of Smiles strings to name chemical structures. There are extensions of Smiles to handle chirality. I know Concord supports Smiles. Is that "for academic users"? Does Concord exists outside of Sybyl? Steve Layten wrote in response to my inquiry about d4T and 3TC: 2-D structure diagrams can be obtained for both substances in the CAS Registry file on STN. A CONCORD (Tripos, Inc.) generated 3D structure of the latter substance can be downloaded from STN. Can STN be used to generate 3D structures from 2D smiles that I input? TJ -- *---------------------------------------------------------------------* * If you need a quote: http://www.eecs.uic.edu/~tj/quotes.html * *---------------------------------------------------------------------* | Dr. TJ O'Donnell > tj@eecs.uic.edu < http://www.eecs.uic.edu/~tj/ | *---------------------------------------------------------------------* From KARPATI@ch.bme.hu Thu Nov 9 12:32:39 1995 Received: from ns.bme.hu for KARPATI@ch.bme.hu by www.ccl.net (8.6.10/950822.1) id MAA29697; Thu, 9 Nov 1995 12:23:18 -0500 Received: from ch.bme.hu (ch.bme.hu [152.66.64.1]) by ns.bme.hu (8.6.12/8.6.12) with SMTP id SAA23322 for ; Thu, 9 Nov 1995 18:07:26 +0100 Received: from CH/TEMPQ by ch.bme.hu (Mercury 1.12); Thu, 9 Nov 95 18:29:12 +1100 Received: from TEMPQ by CH (Mercury 1.12); Thu, 9 Nov 95 18:28:52 +1100 From: "Karpati Tamas" To: chemistry@www.ccl.net Date: Thu, 9 Nov 1995 18:28:48 GMT+100 Subject: CCL:polarization ftns for bulky atoms X-Confirm-Reading-To: "K rp ti Tam s" X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail v3.22 Message-ID: <78170CC5777@ch.bme.hu> Hi netters, I am interested in doing ab initio calculations for some Hg, As and Sb compunds. Because of bulky atoms I have to use ECP basis set LANL1DZ of G94, but I would like to include polarization funtions. So my problem is that I do not know the standard polarization funtions for these atoms. Could anyone help me? Thanks in advance. Tamas Karpati, student (TU of Budapest) KARPATI@CH.BME.HU From ui22204@sunmail.lrz-muenchen.de Thu Nov 9 13:02:40 1995 Received: from cd1.lrz-muenchen.de for ui22204@sunmail.lrz-muenchen.de by www.ccl.net (8.6.10/950822.1) id MAA00366; Thu, 9 Nov 1995 12:48:14 -0500 Received: from sun2.lrz-muenchen.de by cd1.lrz-muenchen.de; Thu, 9 Nov 95 18:47:49 +0100 Received: by sun2.lrz-muenchen.de (4.1/SMI-4.1) id AA06490; Thu, 9 Nov 95 18:47:49 +0100 Date: Thu, 9 Nov 1995 18:47:49 +0100 (MET) From: Eugene Leitl X-Sender: ui22204@sun2 To: "Todd J. Raeker" Cc: chemistry Subject: Re: CCL:pdb file generator In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Wed, 8 Nov 1995, Todd J. Raeker wrote: > > Hello CCLer's > > Does anyone know of a program, free or commercial that will create a > pdb file given the amino acid sequence. Either a MS Windows or UNIX > program would be great to have. A graphical display is not required. This does not make sense, as pdb contains structure information (3d atomic coordinates) which cannot be deduced from the primary sequence yet (protein folding problem). Of course one can compute the coordinates of a linear AA sequence and a syntactically correct pdb from that, but that's probably not what you wanted. -- Eugene > Thanks, > > Todd. > > > Dr. Todd J. Raeker | Department of Chemistry > raeker@saturn.kent.edu | Kent State University > Phone (216)-672-2986 | Kent, OH 44242-0001 > > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: owner-chemistry@ccl.net > -- Original Sender From: Address: raeker@saturn.kent.edu > 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 > > From xiaopeng@astro.ocis.temple.edu Thu Nov 9 14:17:40 1995 Received: from astro.ocis.temple.edu for xiaopeng@astro.ocis.temple.edu by www.ccl.net (8.6.10/950822.1) id OAA02459; Thu, 9 Nov 1995 14:11:14 -0500 Received: (from xiaopeng@localhost) by astro.ocis.temple.edu (8.7.1/8.7.1) id OAA00754; Thu, 9 Nov 1995 14:10:25 -0500 (EST) Date: Thu, 9 Nov 1995 14:10:23 -0500 (EST) From: Peking To: chemistry@www.ccl.net Subject: 3d graph and 2d contour Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, Dear CCLs, I am looking for a PC or SGI software that can show a 3-dimension optential surface and its 2-d contour on the same graph. Anybody can kindly give me info? Thanks! xiaopeng xiaopeng@astro.ocis.temple.edu From heelisp@delta.newi.ac.uk Thu Nov 9 14:32:40 1995 Received: from delta for heelisp@delta.newi.ac.uk by www.ccl.net (8.6.10/950822.1) id OAA02595; Thu, 9 Nov 1995 14:14:50 -0500 From: Date: Thu, 9 Nov 1995 19:08:14 +0100 Message-Id: <95110919081401@delta.newi.ac.uk> To: CHEMISTRY@www.ccl.net Subject: Gaussian basis sets X-VMS-To: SMTP%"CHEMISTRY@www.ccl.net" CCLers, As a new user of Gaussian 94 for windows I would appreciate advice on the best basis set for the calculation of ground and excited state dipoles. the molecule is a 20 none hydrogen atom nitrogen heterocycle, +1 charge. It will be a single point calculation on a crystal structure. I have a Pentium 90 with 16MB ram. Any help much appreciated Paul Heelis Heelisp@newi.ac.uk From owner-chemistry@ccl.net Thu Nov 9 14:41:26 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id OAA02821; Thu, 9 Nov 1995 14:23:04 -0500 Received: from volvo.wavefun.com for huang@mazda.wavefun.com by bedrock.ccl.net (8.7.1/950822.1) id OAA21201; Thu, 9 Nov 1995 14:22:57 -0500 (EST) Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for chemistry@ccl.net id AA19462; Thu, 9 Nov 95 11:23:17 -0800 Received: from mazda.wavefun.com(198.147.95.6) by volvo.wavefun.com via smap (V1.3) id sma019459; Thu Nov 9 11:22:53 1995 Received: by mazda.wavefun.com (931110.SGI/930416.SGI) for @volvo.wavefun.com:chemistry@ccl.net id AA21214; Thu, 9 Nov 95 11:22:14 -0800 From: "Wayne Huang" Message-Id: <9511091122.ZM21212@mazda.wavefun.com> Date: Thu, 9 Nov 1995 11:22:13 -0800 In-Reply-To: "Todd J. Raeker" "CCL:pdb file generator" (Nov 8, 12:22pm) References: Reply-To: huang@wavefun.com X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: "Todd J. Raeker" Subject: Re: CCL:pdb file generator Cc: chemistry@ccl.net Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 On Nov 8, 12:22pm, Todd J. Raeker wrote: > Subject: CCL:pdb file generator > > Hello CCLer's > > Does anyone know of a program, free or commercial that will create a > pdb file given the amino acid sequence. Either a MS Windows or UNIX > program would be great to have. A graphical display is not required. > > Thanks, > > Todd. Hi, Todd: Spartan can do what you described. Spartan peptide builder allows one to specify amino acid sequence and secondary structure and generate it automatically with the terminamtion you want. Spartan export feature could create PDB file for the structure. --Wayne -- +---------------------------------------------------------------------+ | Wayne Huang, Ph.D. | 18401 Von Karman, Suite 370 | | Computational Chemist | Irvine, California 92715 | | Wavefunction, Inc. | (714)955-2120 Fax: (714)955-2118 | | huang@wavefun.com | World Wide Web: http://wavefun.com | +---------------------------------------------------------------------+ From owner-chemistry@ccl.net Thu Nov 9 16:02:43 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id PAA05630; Thu, 9 Nov 1995 15:53:11 -0500 Received: from lynx.csn.net for craig@SoftShell.com by bedrock.ccl.net (8.7.1/950822.1) id PAA22076; Thu, 9 Nov 1995 15:53:08 -0500 (EST) Received: from zazu.softshell.com (zazu.softshell.com [204.132.165.27]) by lynx.csn.net (8.6.12/8.6.9) with SMTP id NAA09220 for ; Thu, 9 Nov 1995 13:53:02 -0700 Message-ID: Date: 9 Nov 1995 13:48:42 -0700 From: "Craig Shelley" Subject: Property Prediction Betas To: chemistry@ccl.net X-Mailer: Mail*Link SMTP-QM 3.0.2 Subject: Time: 2:45 PM OFFICE MEMO Property Prediction Betas Date: 11/9/95 SoftShell will be publishing programs to predict various properties from the chemical structure. We are looking for several beta testers for each property. If you are interested in beta testing software to predict one of these properties, please send e-mail to craigs@softshell.com (not to this list) telling me how you currently use the property in your research or why it might be useful to you. Right now you must have Windows (3.1, 95 or NT is fine), and ChemWindow (preferred) or ChemWeb (free at http://www.softshell.com) or another program that can copy an MDL molfile to the clipboard (e.g., ChemDraw,ISIS/Draw). Beta testers will receive a complimentary copy of the finished property prediction program. Property prediction programs being developed: Molar Refractivity logP Henry's Constant Boiling Point Freezing Point Critical Temperature, Pressure, & Volume Heat of Formation Gibbs Free Energy Ideal Gas Thermal Heat Capacity Thanks. Craig Shelley (craigs@softshell.com) From hcj@mazda.wavefun.com Thu Nov 9 17:47:43 1995 Received: from volvo.wavefun.com for hcj@mazda.wavefun.com by www.ccl.net (8.6.10/950822.1) id RAA07652; Thu, 9 Nov 1995 17:35:55 -0500 Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for chemistry@www.ccl.net id AA19898; Thu, 9 Nov 95 14:36:26 -0800 Received: from mazda.wavefun.com(198.147.95.6) by volvo.wavefun.com via smap (V1.3) id sma019896; Thu Nov 9 14:36:09 1995 Received: by mazda.wavefun.com (931110.SGI/930416.SGI) for @volvo.wavefun.com:chemistry@www.ccl.net id AA21839; Thu, 9 Nov 95 14:35:30 -0800 Date: Thu, 9 Nov 95 14:35:30 -0800 From: hcj@mazda.wavefun.com (Harry C. Johnson) Message-Id: <9511092235.AA21839@mazda.wavefun.com> To: xiaopeng@astro.ocis.temple.edu Cc: chemistry@www.ccl.net In-Reply-To: (message from Peking on Thu, 9 Nov 1995 14:10:23 -0500 (EST)) Subject: Re: CCL:3d graph and 2d contour Reply-To: hcj@wavefun.com >>>>> "xiaopeng" == Peking writes: xiaopeng> Hello, Dear CCLs, I am looking for a PC or SGI software xiaopeng> that can show a 3-dimension optential surface and its xiaopeng> 2-d contour on the same graph. If you have already generated the data you can use gnuplot, available >from ftp://prep.ai.mit.edu/pub/gnu. -Harry +-----------------------+------------------+-------------------------+ |Harry C. Johnson IV | ______________ | E-Mail: hcj@wavefun.com | |Computational Chemist | \ _________ / | Phone: (714)955-2120 | |Wavefunction Inc. | \ \\\\\\\\/ | Fax: (714)955-2118 | |18401 Von Karman | \ \\\\\/ | | |Suite 370 | \ \\/ | "Seems to me its all | |Irvine, CA 92715 | \/ | just chemistry" - RUSH | +-----------------------+------------------+-------------------------+ From mam@atc.atccu.chula.ac.th Thu Nov 9 23:02:47 1995 Received: from atc.atccu.chula.ac.th for mam@atc.atccu.chula.ac.th by www.ccl.net (8.6.10/950822.1) id WAA10800; Thu, 9 Nov 1995 22:51:25 -0500 Received: by atc.atccu.chula.ac.th (5.57/CFTHAI-2e1.ULTRIX) id AA25482; Fri, 10 Nov 95 10:46:15 GMT Date: Fri, 10 Nov 95 10:46:15 GMT From: mam@atc.atccu.chula.ac.th (Thammarat Aree) Message-Id: <9511101046.AA25482@atc.atccu.chula.ac.th> To: chemistry@www.ccl.net Subject: Software of Molecular Dynamics Simulation Dear CCls; I am looking for freeware for MD simulation in solid phase. Anybody can give me the information? Please tell me. Thank you very much for your kindness. Thammarat mam@atc.atccu.chula.ac.th