From davis@adenosine.pharm.utah.edu Sat Feb 19 15:01:44 1994 Received: from cs.utah.edu for davis@adenosine.pharm.utah.edu by www.ccl.net (8.6.4/930601.1506) id OAA09016; Sat, 19 Feb 1994 14:19:44 -0500 Received: from adenosine.pharm.utah.edu by cs.utah.edu (5.65/utah-2.21-cs) id AA28647; Sat, 19 Feb 94 12:19:27 -0700 Date: Sat, 19 Feb 94 12:22:34 -0700 From: davis@adenosine.pharm.utah.edu (Darrell R. Davis) Posted-Date: Sat, 19 Feb 94 12:22:34 -0700 Message-Id: <9402191922.AA22183@adenosine.pharm.utah.edu> Received: by adenosine.pharm.utah.edu (911016.SGI/5.51) id AA22183; Sat, 19 Feb 94 12:22:34 -0700 To: rks2@crux2.cit.cornell.edu Cc: chemistry@ccl.net In-Reply-To: "Rebecca K. Schmidt"'s message of Fri, 18 Feb 1994 16:02:06 -0500 (EST) Subject: CCL:Visualizing molecules on Indy on Fri, 18 Feb 1994 16:02:06 -0500 (EST), "Rebecca K. Schmidt" said: >> We are considering buying a Silicon Graphics Indy to run QUANTA and >> visualize proteins from molecular dynamics simulations. Apparently the >> Indy does not have a Z-buffer in the hardware. Therefore rotating larger >> proteins would be unsatisfactory since the depth-cueing must be done with >> software and is much slower. I would appreciate hearing about peoples' >> experience with the Indy in this regard and whether this limitation >> prevents it from being a useful graphics workstation for our needs. >> Thank you, >> Rebecca Schmidt We were pleasantly surprised when we demo'ed Biosym Insight/Discover on the Indy's. We have bought 5 PC's and 1 SC all with 24 bit graphics. These machines populate a "graphics lab.". We went in this direction because it was important to maximize the number of boxes that students could access. In a side by side demo with an Indigo R4000 XS/24 Z-buffer, the Indy SC/24 did pretty well. 3D rotations were slower yes, but not painfully so. Having said that. These are not in the same league as our 150 MHz Indigo2 XZ, but they are 0.5 the cost. Depends on what your priorities are and your budget. The Indys are usable machines, but for molecular visualization make sure and get the 24 bit upgrade, still a bargain. -------------------------------------------------------------- Darrell R. Davis Medicinal Chemistry University of Utah -------------------------------------------------------------- From liang@chvxmw.chem.ncsu.edu Sat Feb 19 19:01:46 1994 Received: from chvxmw for liang@chvxmw.chem.ncsu.edu by www.ccl.net (8.6.4/930601.1506) id SAA09621; Sat, 19 Feb 1994 18:40:34 -0500 From: Message-Id: <199402192340.SAA09621@www.ccl.net> Date: Sat, 19 Feb 1994 18:37:27 -0500 To: chemistry@ccl.net Subject: Is AMPAC 2.1 the last version of PUBLIC domain (free) AMPAC? X-VMS-To: SMTP%"chemistry@ccl.net" Before going out spending hard-earned money on AMPAC 4.5, I would like to know whether AMPAC 2.1 is the last public (or free) AMPAC. I'm aware that 2.1 is availbe on internet. But have no idea about any version newer than 2.1, except AMPAC 4.0 and 4.5 (commercial available). Thanks. Weigen Liang From d3f012@pellucidar.pnl.gov Sat Feb 19 19:16:21 1994 Received: from pnlg.pnl.gov for d3f012@pellucidar.pnl.gov by www.ccl.net (8.6.4/930601.1506) id SAA09585; Sat, 19 Feb 1994 18:09:44 -0500 From: Received: from pellucidar.pnl.gov (130.20.182.74) by pnlg.pnl.gov; Sat, 19 Feb 94 15:08 PST Received: by pellucidar.pnl.gov (920330.SGI/920502.SGI) for @pnlg.pnl.gov:chemistry@ccl.net id AA12415; Sat, 19 Feb 94 15:08:11 -0800 Date: Sat, 19 Feb 94 15:08:11 -0800 Subject: Argus Integrals Source Code Distribution To: chemistry@ccl.net Cc: d3f012@pellucidar.pnl.gov Message-id: <9402192308.AA12415@pellucidar.pnl.gov> X-Envelope-to: chemistry@ccl.net ************************************************************* Software Distribution of Argus integrals source code release 1.0 ************************************************************* I've had several requests over the last 1-2 years from graduate students for access to Argus source code so that they could write/enhance their own codes (as I did when I was a grad student). I've decided to distribute some of the integrals code, used in Argus, for computing integrals over contracted gaussians. This is not a distribution of the entire Argus program, but merely some its integral routines. The code uses the Rys-King-Dupuis method for solving integrals. (see the routines for relevant literature references). The code is by no means state-of-the-art, but should be useful for students and others that want something to start with for modification and use in their own codes. It is first-pass code that I have not further enhanced or modified. Some of it is probably very slow and crude by today's standards. This software is not for the casual user, but for someone who wants to do some software development and have some starting code to hack on. The code is very well documented and pretty clean reading. The code is written in C. This software is copyright protected, but is being freely licensed for use in your own non-commercial code development. There are restrictions placed on the use of the code: specifically IT MAY NOT BE USED IN COMMERCIAL SOFTWARE DEVELOPMENT OR PLACED INTO ANY COMMERCIAL PRODUCTS OR DISTRIBUTED IN ANY COMMERCIAL FASHION. Another condition of use is that you agree to send me back bug fixes, enhancements etc so that they can be noncommercially redistributed in future versions. Read the License.doc (included in the distribution tar file) for a complete description of the license agreement which you must agree to before you can keep and use this code!! This is NOT PUBLIC DOMAIN SOFTWARE! Our funding agencies likes to know we are making a positive impact on the computational chemistry field. Therefore, please drop me a short email letting me know if you have downloaded the integrals code. I will not distribute your names in any fashion, but I will have to report at the end of each year, how many people have used the software we distribute. This will help ensure continued distribution of the software in the future. The code and related files are contained in the file argusints.tar which you can obtain via anonymous ftp from pnlg.pnl.gov (130.20.64.11) (in the argus directory). Remember to use binary ftp. Download the README_INTS file first for some general instructions. Happy code hacking. Mark Thompson ************************************************************************** Mark A. Thompson Sr. Research Scientist email: d3f012@pnlg.pnl.gov Molecular Science Research Center FAX : 509-375-6631 Pacific Northwest Laboratory voice: 509-375-6734 PO Box 999, Mail Stop K1-90 Richland, WA. 99352 Argus available via anonymous ftp from pnlg.pnl.gov (130.20.64.11) (in the argus directory). Download the README_ARGUS file first. Argus integrals source code available via anonymous ftp from pnlg.pnl.gov (130.20.64.11) (in the argus directory). Download the README_INTS file first. **************************************************************************