From chemistry-request@server.ccl.net Tue Nov 2 04:23:23 1999 Received: from mail-b.bcc.ac.uk (mail-b.bcc.ac.uk [144.82.100.22]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA31475 for ; Tue, 2 Nov 1999 04:23:23 -0500 Received: from biochem.ucl.ac.uk (actually host bsmori1.biochem.ucl.ac.uk) by mail-b.bcc.ac.uk with SMTP (XT-PP) with ESMTP; Tue, 2 Nov 1999 09:17:55 +0000 Received: from bsmir18.biochem.ucl.ac.uk (bsmir18 [128.40.46.21]) by biochem.ucl.ac.uk (8.9.2/8.9.1) with ESMTP id JAA23262; Tue, 2 Nov 1999 09:13:44 GMT Received: from localhost (nobeli@localhost) by bsmir18.biochem.ucl.ac.uk (8.9.3/8.9.3) with SMTP id JAA19478; Tue, 2 Nov 1999 09:13:44 GMT X-Authentication-Warning: bsmir18.biochem.ucl.ac.uk: nobeli owned process doing -bs Date: Tue, 2 Nov 1999 09:13:43 +0000 ("GMT) From: Irene Nobeli X-Sender: nobeli@bsmir18 To: mary@iitk.ac.in cc: Computational Chemistry List Subject: Re: Genetic algorithms in chemistry Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII There is a -now relatively old- book by Hugh Cartwright, the "Applications of Artificial Intelligence in Chemistry", that includes some information on genetic algorithms and their possible applications (this is one of the Oxford Chemistry Primers, we have the 1995 edition). I suppose Dr Cartwright is probably the person to talk to, visit his homepage at: http://www.chem.ox.ac.uk/researchguide/hmcartwright.html Also a more recent application was the implementation of GAs in the program GOLD (distributed by the Cambridge Crystallographic Data Centre). This is a ligand docking program using flexible ligands. Hope this helps. I. ------------------------------------------------ Irene (Irilenia) Nobeli Biomolecular Structure and Modelling Unit Department of Biochemistry and Molecular Biology University College London Darwin Building Gower Street London WC1E 6BT nobeli@biochem.ucl.ac.uk 0171-419 3890 0171 504 2171 >>> The gene pool could use a little chlorine. <<< From chemistry-request@server.ccl.net Tue Nov 2 01:55:06 1999 Received: from email.guomai.sh.cn (yccbwyayfe@e4000.guomai.sh.cn [202.96.206.72]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id BAA30893 for ; Tue, 2 Nov 1999 01:54:58 -0500 Received: from guomai.sh.cn ([202.101.13.86]) by email.guomai.sh.cn (Sun Internet Mail Server sims.3.5.1999.07.30.00.05.p8) with ESMTP id <0FKK00BFT5L7LC@email.guomai.sh.cn> for CHEMISTRY@ccl.net; Tue, 2 Nov 1999 14:48:45 +0800 (CST) Date: Tue, 02 Nov 1999 14:36:49 +0800 From: Yubo Fan Subject: G98 cannot work properly on AIX 4.2 To: CHEMISTRY@ccl.net Message-id: <381E8681.31F3FA6F@guomai.sh.cn> Organization: Fudan University MIME-version: 1.0 X-Mailer: Mozilla 4.6 [en] (Win98; U) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en Hi, G98 for AIX was untarred successfully, but it still cannot work properly. G98 was installed into the directory of /usr/g98. And the following two lines were added into the file .login. setenv g98root /usr source $g98root/g98/bsd/g98.login But the error message appeared, which listed below. star: /home/ybfan/test 32>g98 < water.com > water.log exec(): 0509-036 Cannot load program g98 because of the following errors: 0509-023 Symbol kioctl32 in csh is not defined. 0509-023 Symbol kpread in csh is not defined. 0509-023 Symbol kpwrite in csh is not defined. 0509-023 Symbol kread in csh is not defined. 0509-023 Symbol kwaitpid64 in csh is not defined. 0509-023 Symbol kwrite in csh is not defined. 0509-023 Symbol _system_TB_config in csh is not defined. 0509-026 System error: Cannot run a file that does not have a valid format. Could you please tell why g98 cannot work in our computer and how can I solve it? With best regards Y. Fan -- ============================================================= Yubo Fan Email: yubofan@guomai.sh.cn Organic Synthesis Lab The Department of Chemistry Fudan University Phone: 8621-65648139 No. 220 Handan Road Fax: 8621-65641740 Shanghai, 200433 P. R. China =============================================================