From chemistry-request@ccl.net Fri Mar 20 00:01:39 1992 Date: Wed, 18 Mar 92 09:03:57 GMT From: Mark Forster To: chemistry Status: R Subject: PC as a graphics terminal. Dear computational chemists, In response to Amram Golombek's call for information on using a PC as an X-windows graphics terminal I offer the following advice. We have a very similar set up to you, i.e. an IBM 70/386 with a 3COM ethernet card and SUN's PC-NFS software to provide the TCP/IP network transfer protocol. With this software remote login and file transfers are possible using the telnet and ftp programs respectively. In order to become an (X-windows) graphics terminal the PC needs an X-windows server package, I am currently using PC-Xview from Graphic Software Systems, 9750 SW Gemini Drive, Beaverton, Oregon 97005, Tel: 503/641-2200. This works on top of the PC-NFS software layer but can use about 6 other TCPIP products. Many other PC X-server packages are available but I have not performed any comparative evaluation. There is often much confusion for newcomers to X on the exact nature of the terms 'client' and 'server' and the way that their usage on X is different to that in other spheres of computing. A simple explanation is as follows. A server is a piece of hardware or software that provides a service (obviously!). In the case of a disk or compute server provide storage or CPU these are typically on a remote machine. An X-server is a piece of software that provides a graphical service, redrawing windows, detecting mouse clicks etc. This obviously needs to run on a local machine and therein lies the apparent difference between the term 'server' in X usage and other areas. The X-server responds to requests from the application program often called the 'client'. On a workstation the client can be on either the local machine or on a remote machine (such as a beefy compute server). A PC type machine will typically run the X-server only, the client will be remote, X development software that allows X client programs to be written for and run on a DOS/PC is not yet available. The true beauty of X lies in it's ability to write portable graphics software that is network transparent, i.e. where the compute and display parts can (if desired) be run on separate machines connected by a network. The display device can even be set from the command line with no need for special code or recompilation - classy stuff. If you knew all this already - my apologies. Best Wishes Mark J. Forster forster@comp.nibsc.ac.uk p.s. sending message to CHEMISTRY%ccl.net@uk.ac.nsfnet-relay From chemistry-request@ccl.net Fri Mar 20 11:58:40 1992 Date: Fri, 20 Mar 92 08:46:09 CST From: ssidner@unmc.EDU (Steve Sidner) Subject: Re: PC as a graphics terminal To: chemistry@ccl.net Status: R A word of caution to computational chemists planning to use a PC as an X terminal: Unless I'm mistaken, none of the current PC X servers support PEX (PHIGS extensions to X) that allow an X server (on the PC) to support 3D graphics. To achieve this you need a workstation, such as a Silicon Graphics Indigo, or a Sun IPC with PEX software. Some X terminals might also do PEX; I don't know. Some modeling packages support a 2D display on plain X, such as the forthcoming release of Sybyl. This might work okay - I haven't seen it yet. But if you want to twirl molecules, especially large ones, you're going to want PEX. Now, plain X is great for everything else. Especially if you want to run "command line" programs such as MM2 or AMBER, but you want the flexible, windowed environment exported by the workstation host. However, on a PC running MS Windows, multiple telnet sessions from multiple windows might be your preferred environment. PC X server vendors, in their quest for the eternal upgrade and resultant revenue stream, will undoubtedly offer PEX sooner or later. 'Course by the time you buy a 486/33, with 8 - 16 MB RAM, accelerated 1200x1200 graphics on a 17" monitor, a network card, and adequate disk, you'll have the price of a workstation. At least with a PC you can run Leisure Suit Larry, which you can't do a workstation - a somewhat dubious distinction. Steve Sidner University of Nebraska Medical Center Omaha, NE, USA From chemistry-request@ccl.net Fri Mar 20 12:26:55 1992 Date: Fri, 20 Mar 1992 09:12 CST From: MACMILLAN@iscsvax.uni.EDU Subject: NMR Fit To: chemistry@ccl.net Status: R Netters, I am looking for a program to fit calculated NMR's to experimental data. I would like something that would run on the Nicolet 1280 of the GE QE-300 NMR or a PC (assuming I can get the spectra to a PC). Any suggestions? I know such programs exits for the VAX. James G. Macmillan University of Northern Iowa MACMILLAN@ISCSVAX.UNI.EDU From chemistry-request@ccl.net Fri Mar 20 12:30:19 1992 Date: Fri, 20 Mar 92 10:18:24 -0500 From: fredvc@esvax.dnet.dupont.COM Subject: PC-based Molecular Modeling To: %chem@ccl.net Status: R Netters: It has been brought to my attention that there are commercial packages developed specifically for MOLECULAR MODELING ON PERSONAL COMPUTERS. I am trying to determine just what is available. If you are aware of such a package, please provide me with its name, and the name of the vendor who sells it. Also, if you have information (anecdotal or otherwise) regarding its ease of use and effectiveness, I would appreciate receiving that also. PLEASE RESPOND TO ME DIRECTLY!! I will summarize the information I re- ceive for the list, if interest warrants. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ FREDERIC A. VAN-CATLEDGE Scientific Computing Division || Office: (302) 695-1187 Central Research & Development Dept. || FAX: (302) 695-9658 The Du Pont company || P. O. Box 80320 || Internet: fredvc@esvax.dnet.dupont.com Wiilmington DE 19880-0320 || ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From chemistry-request@ccl.net Fri Mar 20 13:55:43 1992 Date: Fri, 20 Mar 92 13:14:29 EST From: fant@umbc3.umbc.EDU (Andrew Fant) Subject: Industrial Users of Computational Chemistry To: chemistry@ccl.net Status: R Greetings All: Forgive me if this seems an unusual or inappropriate post, but I am looking for the companies (in any field) that utilize computational chemistry most extensively. All I ask is the name of the company. I know that this is probably of limited interest to the net, so email to me is fine. If there are several requests, I will post a summarized list. Thank you all in advance for your assistance. +-----------------------------------------------------------------------------+ Andrew "The Fantom" Fant (fant@{blt,umbc4}.umbc.edu) Disclaimer: My postings are definitive, reality is often inaccurate "It is my supposition that the Universe is not only queerer than we imagine, It is queerer than we CAN imagine." - J.B.S. Haldane From chemistry-request@ccl.net Fri Mar 20 17:54:27 1992 Date: Fri, 20 Mar 92 17:10:11 EST From: FARAZDEL@NYCVMIC1.VNET.IBM.COM Subject: AGES To: chemistry@ccl.net Status: RO Dear Netters, Does anybody know anything about a graphics simulation program called AGES? Any info is appreciated. Thanks. Abbas Farazdel IBM Corporation Edison, NJ 08818 From chemistry-request@ccl.net Fri Mar 20 19:57:34 1992 Date: Fri, 20 Mar 92 15:21:43 -0800 From: yee@gold.cchem.berkeley.EDU (Raymond Yee) Subject: Re: Hi Postgraduate info To: CHEMISTRY@ccl.net, SCEIOC23%PTEARN.BITNET@OHSTVMA.ACS.OHIO-STATE.EDU Status: RO You might consider the University of California at Berkeley, which has a great physical chemistry and theoretical chemistry group. Raymond Yee (Write back if you have any questions.)