From jkl@ccl.net Tue Jul 23 23:24:04 1991 To: chemistry@ccl.net Subject: simulating electrolyte conduction Date: Tue, 23 Jul 91 23:26:18 EDT From: jkl@ccl.net Status: R I (jkl@ccl.net) am forwarding the message to the list: >Date: Tue, 23 Jul 91 19:42:42 UCR >From: "Eric Romero B. (U. of Costa Rica)" >Subject: simulating electrolyte conduction >To: jkl@MPS.OHIO-STATE.EDU > >COULD SOMEBODY SEND ME INFORMATION ABOUT METHODS FOR SIMULATING >ELECTROLYTE CONDUCTION SYSTEMS IN APROTIC SOLVENTS. > >I WILL THANK ANY HELP. > >------------------------------| >ERIC ROMERO B. | >UNIVERIDAD OF COSTA RICA | >DEPARTMENT OF CHEMISTRY | >FAX: 53-5020 | >EROMERO@UCRVM2.BITNET | >------------------------------| From chemistry-request@ccl.net Wed Jul 24 02:26:57 1991 Date: Tue, 23 Jul 1991 22:31:36 PDT From: "W. Todd Wipke" To: TCM-Online@secs.UCSC.EDU Subject: Reaction Trajectories Status: R This is a request for reaction trajectories, i.e., a sequence of individual frames, each of which contains the x,y,z Cartesian coordinates of the atoms in the molecules in the reaction. These are desired in computer-readable form. Please include the complete citation of the original publication referencing the trajectory and some information about the computational origin of the trajectory. Our aim is to illustrate some of the accomplishments of computer chemistry dynamically in a way that can be interesting to undergraduates. Hopefully there is some real data backing the publications that have appeared in the literature. ASCII format is preferred, but specifics of the format as you have it need not be modified for this purpose. Author and source of trajectory will be acknowledged. Contact wipke@secs.ucsc.edu. Thanks. From jkl@ccl.net Wed Jul 24 12:11:46 1991 To: chemistry@ccl.net Subject: New help files for the list Date: Wed, 24 Jul 91 12:13:57 EDT From: jkl@ccl.net Status: R Dear Chemists of the World: Using suggestions from kindly souls, I changed (bent ?) some rules. The new help file is in place. To get it, send a message: send help from chemistry to OSCPOST@ccl.net OSCPOST@OHSTPY.BITNET What is new? Here is a diff file: > means: this was removed < means: this was added Jan Labanowski Your list coordinatoire extraordinaire jkl@ccl.net ---------------------- diff file ----------- 24a25 > - employment opportunities in the computational chemistry field 53,56d53 < 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. 99,118c96,99 < 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@ccl.net < you will send them to CHEMISTRY-REQUEST@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). I will try to post a short < summary of these files from time to time. Please include the < description of position offered/wanted, degree needed/acquired, < salary, contact address, etc. 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@ccl.net or JKL@OHSTPY.BITNET). < < VI. ARCHIVES OF THE COMPUTATIONAL CHEMISTRY LIST. < You can retrieve index, previous postings, free software, positions < wanted and offered, and the help file through electronic mail by sending < a simple message to OSCPOST@ccl.net or OSCPOST@OHSTPY.BITNET. You can < also ftp to the archives as described later. --- > V. HOW TO ACCESS ARCHIVES OF THE COMPUTATIONAL CHEMISTRY LIST. > You can retrieve index, previous postings, and this help file through > electronic mail by sending a simple message to OSCPOST@ccl.net or > OSCPOST@OHSTPY.BITNET. 124d104 < 127,129d106 < < software - index to free software in our archives < 133,137d109 < < positions.wanted - positions wanted < < positions.offered - positions offered < 138a111,113 > yy.mm.dd.software - longer software announcements which were not > generally distributed (see rules for commercial > postings above) 140,143d114 < yy.mm.dd.software - longer (commercial) software announcements which < were not generally distributed (see rules for < commercial postings above) < 160c131 < send software from chemistry --- > send index.software from chemistry 173,174c144 < send software from chemistry < --- > send index.software from chemistry 185c155 < VII. DISCLAIMERS. --- > VI. DISCLAIMERS. From chemistry-request@ccl.net Wed Jul 24 19:38:52 1991 Date: 24 Jul 91 16:22 LCL From: PA13808%UTKVM1.BITNET@OHSTVMA.ACS.OHIO-STATE.EDU To: CHEMISTRY@ccl.net Subject: BITNET mail follows Status: R ADVICE ON LARGE DISks Following advice on the network we recently purchased an IBM Risc 6000/320h. The price was very reasonable and we have money for much needed extra disk space. I believe one can get upto 2gigabytes at a much cheaper price than getting an IBM product. I would like like suggestions on what to get and where to get it fom, or should I stick with IBM and save going thru the time consuming bidding process. My CMS address is (PA13808 at UTKVM) Some people have problems with this but I can be reaced also at BLOOR@UTKVX1 on a VAX. or messages can be left at 615-974-3427. When our system is up and running i will be glad to summarise what we have and what we can do.WE plan do perform ab initio calculations(HONDO 8,GAUSSIAN 90) ON both small systems (six nuclei,100 electrons) with correlation and to do HF calculations on larger systems(upto fifteen atoms). WE would also like to do geometry opt and vib frequencies using at least split valence sets! John E. Bloor(UNIV of TENN) From chemistry-request@ccl.net Wed Jul 24 20:41:05 1991 Date: Thu, 25 Jul 91 08:25:35 SST From: "I.Novak" Subject: GAUSSIAN 90 FOR PC To: CHEMISTRY@ccl.net Status: R Please, can somebody let me know of the availability (if any) of the Gaussian 90 package for PC platform. Also, does anybody know whether molecular modelling program MOBY ver 1.4 has been released yet. Thanks! I.Novak, Dept.of Chemistry,National University of Singapore, Singapore 0511