From owner-chemistry@ccl.net Sat Aug 10 00:16:32 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id XAA05768; Fri, 9 Aug 1996 23:27:30 -0400 (EDT) Received: for alanc@ccl.net by bedrock.ccl.net (8.7.5/950822.1) id XAA01000; Fri, 9 Aug 1996 23:22:43 -0400 (EDT) Date: Fri, 9 Aug 1996 23:22:43 -0400 (EDT) From: Alan Chalker Message-Id: <199608100322.XAA01000@bedrock.ccl.net> To: chemistry@ccl.net Cc: jkl@ccl.net Subject: CCL problems Some problems have arisen with some of the administrative tools Jan normally uses to take care of day-to-day list up-keep. Specifically, the scripts he uses to resend messages that have been flagged by the remailer routines seem to be working only part of the time if not at all. I have spoken with Jan about this problem and he is not sure what exactly is causing it and is unable to fix it until he returns from vacation since he is only able to log on once a week with a 2400 baud modem. I apologize for the fact that a lot of you have sent messages and not have them appear on the list. I'm trying to do my best with what I can, but unfortunately since I have to abide by the "normal" rules of posting it isn't seeming to help much Please bear with us on this problem and again I apologize to anyone who this may inconvience. If you have any questions or concerns please feel free to address them either to chemistry-request@ccl.net or to myself. Thank you for your patience on this matter. Alan Chalker alanc@ccl.net From tamasgunda@tigris.klte.hu Sat Aug 10 06:16:34 1996 Received: from tigris.klte.hu for tamasgunda@tigris.klte.hu by www.ccl.net (8.7.5/950822.1) id GAA06792; Sat, 10 Aug 1996 06:02:33 -0400 (EDT) Message-Id: <199608101002.GAA06792@www.ccl.net> Received: from anti02 (anti02.chem.klte.hu) by tigris.klte.hu (MX V4.1 VAX) with SMTP; Sat, 10 Aug 1996 12:01:02 EDT Sender: X-MX-Warning: Warning -- Invalid "From" header. From: "tamasgunda@tigris.klte.hu" To: chemistry@www.ccl.net Date: Sat, 10 Aug 1996 12:01:03 +1 Subject: Re:HyperChem and Schakal Reply-To: tamasgunda@tigris.klte.hu Priority: normal X-mailer: Pegasus Mail/Windows (v1.22) > > I would be much obliged if anyone tell me if there is a file format > which is compatible with both HyperChem and Schakal. > > Thank you in anticipation for your help. > > Regards, > Paddy. > > Paddy Kane > Dublin City University > 94970459@tolka.dcu.ie > The Windows program Mol2Mol can convert from HyperChem (and many other) format to Schakal file formats. Contact Cherwell in Oxford, UK: info@cherwell.com Phone: +44 (0)1865 784800 Cherwell Scientific Publishing | Fax: +44 (0)1865 784801 Oxford OX4 4GA, UK | http://www.cherwell.com/cherwell ************************************************************************ Dr Tamas E. Gunda phone: (+36-52) 316666 ext 2479 Research Group of Antibiotics fax : (+36-52) 310936 L. Kossuth University e-mail: tamasgunda@tigris.klte.hu POBox 36 H-4010 Debrecen Hungary ************************************************************************ From chburger@aci.unizh.ch Sat Aug 10 08:16:36 1996 Received: from rzusuntk.unizh.ch for chburger@aci.unizh.ch by www.ccl.net (8.7.5/950822.1) id HAA07009; Sat, 10 Aug 1996 07:41:06 -0400 (EDT) Received: from [130.60.152.42] (acipc3.unizh.ch) by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA25907; Sat, 10 Aug 96 13:40:59 +0200 Date: Sat, 10 Aug 96 13:43:56 CST From: "Peter Burger" Message-Id: <17425.chburger@rzuaix.unizh.ch> X-Minuet-Version: Minuet1.0_Beta_11 X-Popmail-Charset: English To: CHEMISTRY@www.ccl.net Subject: Symmetrising molecules - model builder Dear CCL'ers, for quite some time I'm wondering whether there are programs that allow to symmetrize molecules to their highest possible symmetry from their unsymmetrical cartesian coordinates. I'm sure aware that the best way to build symmetrized molcules is the use of internal coordinates but sometimes it becomes rather hard for big molecules. I guess complete automatization is difficult but I've heard of programs for the MAC-world that allow at least usage of symmetry elements in the model builder. My question now is: Do programs of this type exist? Preferred platform would be DOS/LINUX/UNIX. Many thanks in advance. Peter Burger _________________________________ Peter Burger Anorg.-Chem. Institut Universitaet Zuerich Winterthurerstr. 190 8057 Zuerich Switzerland PHONE:+41 1 257 4692 and 4677 (work) +41 1 252 1793 (home) FAX: +41 1 364 0191 E-mail:chburger@aci.unizh.ch