From herbert.homeier@rchs1.chemie.uni-regensburg.de Mon Jul 18 11:54:26 1994 Received: from comsun.rz.uni-regensburg.de for herbert.homeier@rchs1.chemie.uni-regensburg.de by www.ccl.net (8.6.9/930601.1506) id LAA18717; Mon, 18 Jul 1994 11:11:37 -0400 Received: from rchs1.chemie.uni-regensburg.de by comsun.rz.uni-regensburg.de with SMTP id AA00946 (5.65c/IDA-1.4.4 for ); Mon, 18 Jul 1994 17:11:31 +0200 Received: by rchs1.chemie.uni-regensburg.de (4.1/URRZ-sub (1.5)) id AA21364; Mon, 18 Jul 94 17:08:28 +0200 Date: Mon, 18 Jul 94 17:08:28 +0200 From: Herbert Homeier (t4720) Message-Id: <9407181508.AA21364@rchs1.chemie.uni-regensburg.de> To: CHEMISTRY@ccl.net Subject: GACS: Summary and some questions Cc: boisvert@cam.nist.gov, yinona@niva.tau.ac.il Hello all, I include the original contribution to CCL and the answers which I received. Many thanks for all contributions. In addition, I contacted also Ron Boisvert who has developed the GAMS system. He offered help (see at the end) and sent me some files/reprints describing the GAMS system. Thank you very much, Ron. I offer to coordinate the GACS project (for some time). Unfortunately, I cannot do all the work myself. Any help is appreciated. I propose to structure the GACS in analogy to the GAMS. Please let me know if a) you want to be on my mailing list for the GACS project and/or b) you would like to contribute to it. Please send copies of further comments and proposals concerning GACS to me. These could include the user interface (which protocols are necessary, which are desirable), the tree structure of problems/subproblems (or alternatives to such a structure), quality control (who should do it, what should be the criteria), already available databases and software archives which should participate (as, for instance, QCPE ; remember: the GACS should be -- like GAMS -- a virtual software repository providing links to places where the software is physically stored. Thus, it is not intended to replace QCPE ...). Now my questions: What is a good estimate for the number of useful (commercial and noncommercial) chemical software moduls which are available now? What do you estimate to be available in five years? If you can give an estimate for a particular field (eg, molecular modeling, ab initio programs, etc) only, I also would like to know. Best regards Herbert -------------------------------------------------------------- Dr. Herbert H. H. Homeier Institut fuer Physikalische und Theoretische Chemie Universitaet Regensburg D-93040 Regensburg, Germany Phone: +49-941-943 4720 FAX : +49-941-943 2305 email: na.hhomeier@na-net.ornl.gov -------------------------------------------------------------- Original Contribution: