From owner-chemistry@ccl.net Mon Jan 29 05:08:15 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id EAA19673; Mon, 29 Jan 1996 04:58:53 -0500 Received: from xr1.atlas.fr for Jean-Dominique.J.D.GUITTON@VITRY.RPR/RD/CRVA/BIOTECH.RP-RORER.rp.fr by bedrock.ccl.net (8.7.1/950822.1) id EAA23896; Mon, 29 Jan 1996 04:58:51 -0500 (EST) From: X400-Received: by /PRMD=INTERNET/ADMD=ATLAS/C=FR/; Relayed; Mon, 29 Jan 1996 10:57:46 +0100 X400-Received: by mta xr1.atlas.fr in /PRMD=INTERNET/ADMD=ATLAS/C=FR/; Relayed; Mon, 29 Jan 1996 10:57:46 +0100 X400-Received: by /ADMD=ATLAS/C=FR/; Relayed; Mon, 29 Jan 1996 10:57:46 +0100 X400-Received: by /PRMD=RP/ADMD=ATLAS/C=FR/; Relayed; Mon, 29 Jan 1996 11:29:27 +0100 Date: Mon, 29 Jan 1996 11:29:27 +0100 X400-Originator: Jean-Dominique.J.D.GUITTON@VITRY.RPR/RD/CRVA/BIOTECH.RP-RORER.rp.fr X400-Recipients: chemistry@ccl.net X400-MTS-Identifier: [/PRMD=RP/ADMD=ATLAS/C=FR/;SSWA 960129102924823551] X400-Content-Type: P2-1984 (2) Content-Identifier: ccl unsubscribe Message-ID: <"SSWA 960129102924823551*/I=JD/G=Jean-Dominique/S=GUITTON/OU=VITRY/OU=RPR$/RD$/CRVA$/BIOTECH/O=RP-RORER/PRMD=RP/ADMD=ATLAS/C=FR/"@MHS> To: "X400 -CHEMIOSC *?:CHEMISTRY" Subject: ccl unsubscribe Please unsubscribe my e-mail from the ccl jean-dominique.guitton@rp.fr From chemistry-request@www.ccl.net Mon Jan 29 08:53:18 1996 Received: from harfang.CC.UMontreal.CA for chemistry-request@www.ccl.net by www.ccl.net (8.6.10/950822.1) id IAA21774; Mon, 29 Jan 1996 08:39:09 -0500 Received: from meds1.MEDCN.UMontreal.CA (meds1.MEDCN.UMontreal.CA [132.204.11.103]) by harfang.CC.UMontreal.CA with ESMTP id IAA04663 (8.6.11/IDA-1.6 for ); Mon, 29 Jan 1996 08:38:16 -0500 Received: from harfang.CC.UMontreal.CA by meds1.MEDCN.UMontreal.CA (950215.SGI.8.6.10/5.17) id NAA29022; Mon, 29 Jan 1996 13:39:33 GMT Received: from www.ccl.net (www.ccl.net [128.146.36.5]) by harfang.CC.UMontreal.CA with ESMTP id IAA04660 (8.6.11/IDA-1.6 for ); Mon, 29 Jan 1996 08:38:14 -0500 Received: for chemistry-request@www.ccl.net by www.ccl.net (8.6.10/950822.1) id IAA21318; Mon, 29 Jan 1996 08:19:19 -0500 Received: from nessie.mcc.ac.uk for Darren.Andrews@man.ac.uk by www.ccl.net (8.6.10/950822.1) id IAA21197; Mon, 29 Jan 1996 08:04:32 -0500 Received: from [130.88.12.235] (actually femt03.ch.man.ac.uk) by nessie.mcc.ac.uk with SMTP (PP); Mon, 29 Jan 1996 12:52:29 +0000 X-Sender: mbcdpa@nessie.mcc.ac.uk Message-Id: Date: Mon, 29 Jan 1996 12:55:40 +0000 To: chemistry@www.ccl.net From: Darren.Andrews@man.ac.uk (Darren Andrews) Subject: CCL:AM1 Parameters for Sulphur Sender: Computational Chemistry List Errors-To: ccl@www.ccl.net Precedence: bulk Does anybody know of an AM1 Parametrisation of Sulphur? Darren Andrews. University of Manchester, Department of Chemistry, Oxford road, Manchester. M13 9PL. Darren.Andrews@man.ac.uk Tel: 0161 275 4699. Fax: 0161 275 4598. -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: Darren.Andrews@man.ac.uk -- Original Sender From: Address: Darren.Andrews@man.ac.uk 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 chemistry-request@www.ccl.net Mon Jan 29 09:53:19 1996 Received: from harfang.CC.UMontreal.CA for chemistry-request@www.ccl.net by www.ccl.net (8.6.10/950822.1) id JAA22630; Mon, 29 Jan 1996 09:50:59 -0500 Received: from meds1.MEDCN.UMontreal.CA (meds1.MEDCN.UMontreal.CA [132.204.11.103]) by harfang.CC.UMontreal.CA with ESMTP id JAA08290 (8.6.11/IDA-1.6); Mon, 29 Jan 1996 09:49:56 -0500 Received: from harfang.CC.UMontreal.CA by meds1.MEDCN.UMontreal.CA (950215.SGI.8.6.10/5.17) id OAA01470; Mon, 29 Jan 1996 14:51:13 GMT Received: from www.ccl.net (www.ccl.net [128.146.36.5]) by harfang.CC.UMontreal.CA with ESMTP id JAA08285 (8.6.11/IDA-1.6 for ); Mon, 29 Jan 1996 09:49:53 -0500 Received: for chemistry-request@www.ccl.net by www.ccl.net (8.6.10/950822.1) id JAA22287; Mon, 29 Jan 1996 09:28:36 -0500 Received: from harfang.CC.UMontreal.CA for belletem@ERE.UMontreal.CA by www.ccl.net (8.6.10/950822.1) id JAA22144; Mon, 29 Jan 1996 09:18:13 -0500 Received: from eole.ERE.UMontreal.CA (eole.ERE.UMontreal.CA [132.204.10.20]) by harfang.CC.UMontreal.CA with ESMTP id JAA06792 (8.6.11/IDA-1.6); Mon, 29 Jan 1996 09:17:20 -0500 Received: from tornade.ERE.UMontreal.CA by eole.ERE.UMontreal.CA (950221.405.SGI.8.6.10/5.17) id JAA11928; Mon, 29 Jan 1996 09:17:19 -0500 Received: by tornade.ERE.UMontreal.CA (950221.405.SGI.8.6.10/5.17) id JAA06332; Mon, 29 Jan 1996 09:17:18 -0500 Date: Mon, 29 Jan 1996 09:17:17 -0500 (EST) From: Belletete Michel Subject: CCL:AM1 Parameters for Sulphur To: Darren Andrews cc: chemistry@www.ccl.net In-Reply-To: Message-ID: Sender: Computational Chemistry List Errors-To: ccl@www.ccl.net Precedence: bulk On Mon, 29 Jan 1996, Darren Andrews wrote: > Date: Mon, 29 Jan 1996 12:55:40 +0000 > From: Darren Andrews > To: chemistry@www.ccl.net > Subject: CCL:AM1 Parameters for Sulphur > > Does anybody know of an AM1 Parametrisation of Sulphur? > > > Darren Andrews. > > University of Manchester, > Department of Chemistry, > Oxford road, > Manchester. > M13 9PL. > > Darren.Andrews@man.ac.uk > > Tel: 0161 275 4699. > Fax: 0161 275 4598. > > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: Darren.Andrews@man.ac.uk > -- Original Sender From: Address: Darren.Andrews@man.ac.uk > 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 > The AMPAC and HYPERCHEM softwares provide AM1 calculations with Sulfur parameterization. Dr. Michel Belletete Universite de Montreal Quebec, Canada -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: belletem@ERE.UMontreal.CA -- Original Sender From: Address: belletem@ERE.UMontreal.CA 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 chemistry-request@www.ccl.net Mon Jan 29 11:08:22 1996 Received: from harfang.CC.UMontreal.CA for chemistry-request@www.ccl.net by www.ccl.net (8.6.10/950822.1) id KAA24341; Mon, 29 Jan 1996 10:55:23 -0500 Received: from meds1.MEDCN.UMontreal.CA (meds1.MEDCN.UMontreal.CA [132.204.11.103]) by harfang.CC.UMontreal.CA with ESMTP id KAA11823 (8.6.11/IDA-1.6 for ); Mon, 29 Jan 1996 10:54:27 -0500 Received: from harfang.CC.UMontreal.CA by meds1.MEDCN.UMontreal.CA (950215.SGI.8.6.10/5.17) id PAA04283; Mon, 29 Jan 1996 15:55:42 GMT Received: from www.ccl.net (www.ccl.net [128.146.36.5]) by harfang.CC.UMontreal.CA with ESMTP id KAA11817 (8.6.11/IDA-1.6 for ); Mon, 29 Jan 1996 10:54:21 -0500 Received: for chemistry-request@www.ccl.net by www.ccl.net (8.6.10/950822.1) id KAA23244; Mon, 29 Jan 1996 10:20:36 -0500 Received: from Snoopy.UCIS.Dal.Ca for WORSNOP@chem1.chem.dal.ca by www.ccl.net (8.6.10/950822.1) id KAA23009; Mon, 29 Jan 1996 10:07:21 -0500 Received: from chem1.chem.dal.ca (CHEM1.Chem.Dal.Ca [129.173.17.47]) by Snoopy.UCIS.Dal.Ca (8.6.9/8.6.6) with SMTP id LAA03132 for ; Mon, 29 Jan 1996 11:07:20 -0400 Received: from CHEM1/MERCURYQUEUE by chem1.chem.dal.ca (Mercury 1.13); Mon, 29 Jan 96 11:07:20 -0400 Received: from MERCURYQUEUE by CHEM1 (Mercury 1.13); Mon, 29 Jan 96 11:07:09 -0400 From: "WORSNOP KENT" To: chemistry@www.ccl.net Date: Mon, 29 Jan 1996 11:07:00 AST Subject: CCL:M:Mopac 7.0 under AIX 3.2.5 Priority: normal X-mailer: Pegasus Mail v3.22 Message-ID: Sender: Computational Chemistry List Errors-To: ccl@www.ccl.net Precedence: bulk I have recently acquired a copy of mopac 7.0 off of the World Wide Web. I compiled it on a RS6000 355 running AIX 3.2.5 and Fortran 90. The log of the compilation says that everything has compiled correctly. However when I try to run a job I get the message: Segmentation fault (core dumped) I am wondering if anyone else has encountered the problem and/or knows a way to fix it. Thanks, Kent Worsnop (kent@is.dal.ca) Graduate Student Dept. of Chemistry Dalhousie University -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: WORSNOP@chem1.chem.dal.ca -- Original Sender From: Address: WORSNOP@chem1.chem.dal.ca 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 hey@mail2.nmri.nnmc.navy.mil Mon Jan 29 13:57:29 1996 Received: from mail2.nmri.nnmc.navy.mil for hey@mail2.nmri.nnmc.navy.mil by www.ccl.net (8.6.10/950822.1) id NAA27911; Mon, 29 Jan 1996 13:39:24 -0500 Date: Mon, 29 Jan 1996 13:39:24 -0500 Message-Id: <199601291839.NAA27911@www.ccl.net> Received: from transfusion.nmri.nnmc.navy.mil ([131.158.70.224]) by mail2.nmri.nnmc.navy.mil with SMTP; Mon, 29 Jan 1996 13:37:43 -0500 (EST) X-Sender: hey@mail2.nmri.nnmc.navy.mil (Unverified) X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: Jeff Hey Subject: AMBER query reply summary Dear Fellow-CCL subscribers, Firstly thanks to all who replied to my queries. This email is a summary of the suggestions sent to me regarding the question of AMBER bending parameters for saccharides. I have not yet had time to view these references, but I will post them all regardless. The suggested references for AMBER bending parameters for saccharides are: Woods, et al., J. Phys. Chem., 1995, 99, 3832-3846. Glennon, et al., J. Comp. Chem., 1994, 15, 1019-1040. Imberty, et al., Glycobiology, 1991, 1, 631-642. (for Sybyl) Ha, et al., Carbohydrate Research, 1988, 180, 207. (Thanks to Dr J Brown) Yajun Zheng et al., J. Comput. Chem. 1994, 15,1019-1040. (Thanks to Yajun Zheng) Steve Homans, Biochem, 29, 9110-9118 (1990). (Thanks separately to Jeff Dyason and Alan Arnold [hello to some fellow Aussies!]) Also Kenny Lipkowitz (thanks!) wrote to tell me that Appendix I by Osawa and Lipkowitz in "Reviews in Computational Chemistry", vol. 6, VCH Publishers, 1995 is entitled "Published Force Field Parameters", and should contain the parameters that I need. In addition to all the above information, I was told that there is an AMBER web site, at http://www.amber.ucsf.edu/amber/amber.html. Thanks to Bill Ross and Soaring Bear for this information. I think that is all-apologies to those that I have accidentally left out of this summary! Jeff ******************************************************************* Dr Jeff Hey Transfusion and Cryopreservation Research Program NMRI, Building 29, Naval Medical Centre, Bethesda, Maryland, 20889-5607. Telephone: (301) 295 6378 FAX: (301) 295 6083 E-mail: hey@mail2.nmri.nnmc.navy.mil *******************************************************************