From curtis@sagi.wistar.upenn.edu Fri Sep 4 06:06:51 1992 Date: Fri, 4 Sep 92 10:06:51 EDT From: curtis@sagi.wistar.upenn.edu (curtis wahlgren) Subject: HINT and CHEMICALC To: tristan@Kodak.COM James If you receive any leads on these programs (particularly HINT) I would appreciate it if you would send it along to me. Do you know how HINT compares to a commercial program like InsightII from Biosim? Thanks very much in advance for your help. -- Curtis Wahlgren curtis@sagi.wistar.upenn.edu From d3f012@gator.pnl.gov Fri Sep 4 03:18:58 1992 Date: Fri, 4 Sep 92 10:18:58 PDT From: d3f012@gator.pnl.gov Subject: Results of Survey To: chemistry@ccl.net Here are the results of the chemistry platform survey. Thank you to all 146 respondees. First some caveats and explainations: 1. I quickly learned that some questions and choices were somewhat ambiguous. A more extensive and refined survey would be a good idea (any takers to run a better followup survey?). 2. The respondees are a self selective group (ie. only those who chose to respond did). Thus this is not a random sampling of chemists across all disciplines involved in writing/using computational codes. I cannot establish any "real" statistical meaning to the results. I have not established a margin of error in the results. Only a small number of experimental chemists responded. Not surprising, since: A) perhaps not many experimental chemists are using modelling software yet, and/or B) not many experimental chemists belong to the OSC mail group? 3. I had to discard 27 responses, due to only partial answers being given, or giving multiple choices for the questions. The one exception to this, where I retained the response, was that 15 responded to question #2 with C&D but that they do most of their computations on Unix workstations. I entered these responses as C for question #2. 4. Many users (>30) indicated that the platform of the future (question #5) may consist of hardware typical of a Unix workstation (they answered C), but software interface such as Windows NT or Mac-like (ie. not OpenWindows etc.). Question #5 is probably not totally appropriate as it did not separate the hardware-operating system/interface issues. 5. anecdotal odds and ends: I had one response that powerbooks (or the like) was the platform of the future, ie. desktop workstations will gradually disappear. Someone else also indicated that workstation would gradually disappear and be replaced by X-terminals on everyone's desk. Mark Thompson Pacific Northwest Laboratory Richland, Wa. 99352 email : d3f012@pnlg.pnl.gov voice : 509-375-6734 FAX : 509-375-6631 ******************************* Results *************************************** 1. For your day-to-day work (word processing, reports etc), do you routinely use: A. Macintosh B. PC compatible C. Unix workstation 2. Do you run most of your computations on: A. Macintosh. B. PC compatible. C. Unix workstation. D. other (ie. supercomputer, large department computer). 3. Are you a: A. Computational Chemist (ie. write and/or maintain your own codes). B. Experimental Chemist using computational tools. C. Both A & B. D. None of the above. 4. Would you rather have a chemistry user interface on: (note: assume the user interface has the ability to launch jobs on remote workstations, mainframe, etc). A. Macintosh. B. PC compatible. C. Unix workstation. D. other. 5. Do you think the desktop platform of the future will be: A. Macintosh. B. PC. C. Unix workstation. D. other. @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ Total Responses, sample size 119 Question Number of Responses, (percent) A B C D ****************************************************************** 1 45 (37.82) 27 (22.69) 47 (39.50) 2 4 ( 3.36) 6 ( 5.04) 76 (63.87) 33 (27.73) 3 79 (66.39) 13 (10.92) 17 (14.29) 10 ( 8.40) 4 17 (14.29) 15 (12.61) 84 (70.59) 3 ( 2.52) 5 9 ( 7.56) 8 ( 6.72) 89 (74.79) 13 (10.92) Interpretations (by question): ***************************** 1. A significant number do word processing, reports etc. on Unix workstations. I found this surprising. I expected the vast majority to respond to either A or B for writing papers, etc. 2. Most use a Unix workstation for most of their computations. The next largest category was D "other (ie. supercomputers,..." Very few use either Mac or PC for computational work. 3. Most respondees were computational chemists. 4. Most would like to see a chemistry interface on a Unix machine. Preference for interface on Mac's and PC's were essentially the same. 5. Most think Unix workstations are the platform of the future (see note #4 above, though). @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ Next I tried to correlate answers with how question #3 was answered Computational Chemists (answer A question 3), sample size 79 Question Number of Responses, (percent) A B C D ********************************************************************* 1 27 ( 34.18) 14 (17.72) 38 (48.10) 2 1 ( 1.27) 2 ( 2.53) 51 (64.56) 25 (31.65) 3 79 (100.00) 0 ( 0.00) 0 ( 0.00) 0 ( 0.00) 4 8 ( 10.13) 8 (10.13) 61 (77.22) 2 ( 2.53) 5 5 ( 6.33) 4 ( 5.06) 65 (82.28) 5 ( 6.33) Interpretations (by question): ***************************** 1. Unix workstations still preferred. @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ Other (Answers B,C,D for question 3), sample size 40 Question Number of Responses, (percent) A B C D ******************************************************************* 1 18 (45.00) 13 (32.50) 9 (22.50) 2 3 ( 7.50) 4 (10.00) 25 (62.50) 8 (20.00) 3 0 ( 0.00) 13 (32.50) 17 (42.50) 10 (25.00) 4 9 (22.50) 7 (17.50) 23 (57.50) 1 ( 2.50) 5 4 (10.00) 4 (10.00) 24 (60.00) 8 (20.00) Interpretations (by question): ****************************** 1. Macs & PCs dominate with Macs leading the choices (45%). 2. Most still prefer Unix workstations for computations. The total % of those prefering Macs or PCs went from ~8.5% (total group) to 17.5% (this sub-group). This seems to come, not at the expense of Unix workstations (64% vs 63%), but by less use of supercomputers and large dept. computers (28% vs 20%). 3. Most consider themselves both computational chemists AND experimentalists. 4. Macs seem to have a greater following in this sub-group vs. the total group. Most, though, still want interface on Unix machine. 5. Platform of future still Unix machine. Though Macs, PCs, and other scored higher relative to the total group. @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ From WSONNEN@EAGLE.WESLEYAN.EDU Fri Sep 4 16:46:53 1992 Date: 4-SEP-1992 16:31:03.39 From: WSONNEN@EAGLE.WESLEYAN.EDU Subject: AMBER config. file for Ardent To: chemistry@ccl.net Dear Amber users, I would like to run AMBER 4.0.1 on an Ardent or Kubota computer. Does anyone have the machine configuration file (i.e. the Machine.xxx file) that they would be willing to send me? My other optionis to run AMBER 4.0.1 on an IRIS running IRIX 4.0.1 These files can be found under the amber4/src/Machine directory Thank you, Wayne Sonnen p.s. please send file to: wsonnen@molbio1.usc.edu