INFORMATION ABOUT COMPUTATIONAL CHEMISTRY LIST (CCL). PLEASE... READ IT! I. WHAT IS THE COMPUTATIONAL CHEMISTRY LIST (CCL) ? The COMPUTATIONAL CHEMISTRY LIST (CCL) is an e-mail exploder which allows computational chemistry researchers to exchange information and experience. It was created to promote contact between researchers involved in chemistry-related computation. This list is not restricted to any particular chemistry software or methodology and anyone is welcome to subscribe. It works on the principle, "WHAT ANYBODY POSTS, EVERYBODY GETS." All posting to this list is archived and available for downloading as described below. The list of subscribers, however, will not be made available. By subscribing to the list you agree to ADHERE TO the rules outlined in this document. Examples of topics for the list are: - reports on bugs in chemistry software and possible work- arounds - new chemistry software announcements - announcements of computational chemistry-related workshops and symposia - new methods and techniques in computational chemistry - questions and answers about solving computational chemistry problems - programs and utilities - information on the availability of particular software, data, etc. - hardware-related issues relevant to the computational chemistry community - opinions about services and products Examples of topics which SHOULD NOT appear on this list are: - personal attacks - topics unrelated to computational chemistry - announcements of "vaporware" - annoucements of job openings or CV's. These are handled off line (see point V for more information). - address inquiries (you can post address inquiry only when you exhausted all other ways (i.e., looking up ACS Directory of Chemistry Departments in your library, searching the archives of CCL, using netfind, contacting CCL list coordinator: jkl@ccl.net, contacting the Postmaster at the target machine) Rules for commercial software announcements are described later in this file. II. HOW TO SUBSCRIBE/UNSUBSCRIBE. To subscribe (or to unsubscribe) to the Computational Chemistry List, send a short e-mail message to CHEMISTRY-REQUEST@server.ccl.net stating your name, affiliation and electronic mail address. You can also send these directly to jkl@ccl.net or JKL@OHSTPY.BITNET. Please, DO NOT SEND THESE MESSAGES TO EVERYBODY. III. HOW TO POST TO THE COMPUTATIONAL CHEMISTRY LIST. The list is uncensored, i.e. nobody screens the messages before they are posted. The machine delivers them automatically. Before you post to the list, be sure that your message is correct (use editor!) and ADHERES TO THE RULES. Use lines shorter than 80 characters since many mailers truncate longer lines. Remember that what you post will be received by many people in many countries. However, do not feel overly paralyzed about this. Communication is a two-way street. Be concise though. Not everybody has superworkstations connected to a high-speed network. However, do not be overly concise. If you have a question to the list, describe your problem, and why you need it --- try to educate and be educated. Also, summarize to the list the responses you got. We want to know what you know. The most important part of your posting is the "Subject:" field. Your message will not be accepted by the list without it. The Subject: should not be longer than 40 characters. People screen incoming e-mail by the "Subject:" line, so make it clear. If you are posting a long file (e.g. a program), please split it into chunks which are smaller than 50 kBytes. Always identify part number and total number of parts in the "Subject:" line (e.g. NiceDraw Part 2 of 5). To post an article to the the list just send your electronic mail to CHEMISTRY@ccl.net the way you normally do. It will be automatically distributed to all subscribers. If you are not sure that your post is successful, or if you have problems or suggestions, contact us first at: chemistry-request@server.ccl.net or jkl@ccl.net or JKL@OHSTPY.BITNET. We are here to help you. IV. COMMERCIAL SOFTWARE ANNOUNCEMENTS. Commercial Software - software that was sold to anyone for more than the cost of handling and documentation (up to few hundreds dollars). Commercial Posting - commercial software advertisements posted by the people who develop or sell the software. Postings responding to user questions, as well as bug reports, requests for comments, and tips on efficient software use are not considered commercial postings and are highly encouraged. Commercial software reviews or evaluations conducted by people not associated with the software vendor/developer are also encouraged. Rules for Commercial Postings: Short (25 lines or less) commercial postings are allowed. They should include a straightforward "Subject:" line. Reposts are not allowed unless new features/releases become available. Please make them informative, since they are useless otherwise. Announcements of "vaporware" (software that is not yet working or available) are not allowed in any form. You can submit commercial postings of any length to list owners at chemistry-request@server.ccl.net. It will be referenced in the FAQ (Frequently Asked Questions) file and available in CCL archives. List owners will make these available for automatic download and will periodically post the index with such announcements. V. EMPLOYMENT (POSITIONS OFFERED AND WANTED) To limit traffic on the list to matters of general interest the announcements of positions wanted and positions offered will be handled off line. Simply, instead of sending them to CHEMISTRY@SERVER.CCL.NET you will send them to CHEMISTRY-REQUEST@SERVER.CCL.NET (or jkl@ccl.net or JKL@OHSTPY.BITNET). I will be collecting these announcements in files: positions.wanted and positions.offered which can be obtained from our archives (see Part VI. ARCHIVES). The announcements can be any length, but remember that people do not read lengthily essays. When the offer is no longer current, please send me a request to remove it from the archive (to chemistry-request@server.ccl.net or jkl@ccl.net). VI. ARCHIVES OF THE COMPUTATIONAL CHEMISTRY LIST. You can retrieve index, previous postings, free software, documenents, list of positions wanted and offered, and the help files through electronic mail by sending a simple message to MAILSERV@server.ccl.net. You can also ftp to the archives or use Gopher as described later. The body of your message should consist of two lines: HELP CHEMISTRY HELP In response, you will get the overview of available commands and the information about additional information. The MAILSERV@server.ccl.net allows to retrieve binary files, produce lisitings of archives, directories, encoding, etc. The syntax resembles UNIX commands. To retrieve this help file, index of archived messages, and jobs available, you could use the following commands: select chemistry ls cd instructions ls get help cd ../indexes get index cd ../jobs get positions.offered quit To obtain more information about the archives, send the following requests to MAILSERV@server.ccl.net: select chemistry get README quit To retrieve a posting for a given date (e.g., Oct. 9, 1993) use: select chemistry cd archived-messages get 93/10/09 quit The postings are organized in files named after the day of original contribution in the format yy/mm/dd The index and archives are updated automatically after each messasge. Files are also available on anonymous ftp: ftp.ccl.net (or 128.146.36.5). Here is how you get them using ftp: ftp ftp.ccl.net (or ftp 128.146.36.5) Name: anonymous Password: your_e-mail_address (please !) ftp> cd pub/chemistry ftp> ls (to get the listing of all files which are there) ftp> get README ftp> cd instructions ftp> get help ftp> quit Of course, you need to know ftp to use it efficiently. Here are some more popular commands: ascii - set text mode (for text files only!) binary - set binary mode (for binary files) - very important if you retrieve compressed (*.Z) or tar files. cd - change directory get - get a file from the remote machine to your current directory (no * allowed in the name) glob - toggle (glob/noglob) the use of wildcard character (*) in filenames help - list commands of ftp ls - list files in the current directory mget - get all files fitting the pattern (* allowed) prompt - toggle asking (yes/no) for each file in mget command pwd - tells in which diretory you are now quit, bye - end the ftp session For example, to get a file with messages posted between June 20 and 29 of 1992 you would do: ftp ftp.ccl.net (or ftp 128.146.36.5) Name: anonymous Password: your_e-mail_address (please !) ftp> cd pub/chemistry ftp> cd archived-messages/92/06 (all files for June 92 reside there) ftp> ascii (messages are text files) ftp> glob (you do not want to be asked for each file) ftp> mget 2* (will get 20, 21, ... 29) ftp> quit (bye, bye... ftp) The archives are also available on Gopher. They are located at ftp.ccl.net If you type: gopher ftp.ccl.net you will be connected to the OSC Gopher manu. You can then choose the OSC Chemistry Gopher Server and you will be placed in the top directory of the CCL archives. You can also go directly to the CCL archives by using port 73: gopher ftp.ccl.net 73 The Gopher is a good way to scan the previous messages, since the Subject lines are displayed in the menu. At some point, we will allow searching the messages by keywords withing Gopher. VII. SEARCHING THE FILES IN THE ARCHIVES BY KEYWORDS The archives can be searched by keywords, regular expressions, etc. Since the syntax of the search queries is complex (though not difficult), the search procedures are described in a separate file: help.search. You can retrieve a file help.search via anonymous ftp on ftp.ccl.net from directory pub/chemistry/instructions or by sending a message: help search to MAILSERV@server.ccl.net We encourage you to perform the search before you post to the list. Many times the questions were already answered on the list, and posting them over and over again makes some people angry. VIII.DISCLAIMERS. The list is organized as a service to computational chemistry researchers and is not aimed at monetary gains of lawyers. By posting to this list you agree that the content represents your personal opinion. In no event should Ohio Supercomputer Center (OSC) be liable for the opinions or materials posted. The OSC is not reviewing the materials submitted to this list and cannot stop their distribution. The software and messages distributed by the Computational Chemistry List come without any warranty. They may be perfect or totally wrong, and if you decide to use it, you do it on your own risk. List owners: David J. Heisterberg (djh@ccl.net, DJH@OHSTPY.BITNET, ph. 614-292-6036) Jan K. Labanowski (jkl@ccl.net, JKL@OHSTPY.BITNET, ph. 614-292-9279) Ohio Supercomputer Center 1224 Kinnear Rd Columbus, OH 43212-1163 FAX: 614-292-7168