From dufner@ws06.pc.chemie.th-darmstadt.de Wed Sep 16 05:12:15 1992 Date: Wed, 16 Sep 92 10:39:22 CET From: dufner@ws06.pc.chemie.th-darmstadt.de (Hagen Dufner) To: chemistry@ccl.net Subject: CRYSTAL92 Hi netters, does anybody know somthing about a new version of the ab initio program CRYSTAL. I have read elsewhere that CRYSTAL92 is available. Thanx in advance +---------------------------------------+-----------------------------------+ | Hagen Dufner | TH Darmstadt, PC I | | | Petersenstr 20 | | Ab initio calculations on Zeolites | 6100 Darmstadt, FRG | | | Phone: (+int) 6151 162798 | | | Fax: (+int) 6151 164298 | +---------------------------------------+-----------------------------------+ | Network : | | | +---------------------------------------------------------------------------+ From zjtg05@nap.amoco.com Wed Sep 16 03:14:30 1992 Date: Wed, 16 Sep 1992 08:14:30 -0500 From: zjtg05@nap.amoco.com To: chemistry@ccl.net Subject: Crystal92 Information about Crystal92 can be obtained from Dr. Tony Hess at Pacific Northwest Lab. His Email address is: d3e863@fock.pnl.gov. :Joe jtgolab@nap.amoco.com From MACMILLAN@iscsvax.uni.edu Wed Sep 16 04:10:00 1992 Date: Wed, 16 Sep 1992 09:10 CDT From: MACMILLAN@iscsvax.uni.edu Subject: GAUSSIAN Workshops To: chemistry@ccl.net Can anyone tell me when and where there will be any workshops on GAUSSIAN in the midwest? We have purchased GAUSSIAN 92 for our RS6000 and some faculty would like to attend a workshop on how to use it. You can respond directly to me. Jim Macmillan University of Northern Iowa MACMILLAN@ISCSVAX.UNI.EDU From jkl@ccl.net Wed Sep 16 06:57:32 1992 Date: Wed, 16 Sep 1992 10:57:32 -0400 From: jkl@ccl.net To: chemistry@ccl.net Subject: Reminder from the Coordinator Dear Chemists (including those of us who forgot the H2S smell). It seems like it is time for the boring posting of a list coordinator. First, the changes which some of you had already experienced. The Comp.Chem.List will not accept messages without a Subject: field. The message will be simply returned to the sender. Also, I tried to put few things to filter subscription messages and redirect them to me if they were wrongly sent to the whole list. One thing became obvious to me, however. There is no way to make it work 100%. Lastly, the list now sends a confirmation to the person who posted the message. So the original sender may sometimes get 2 copies of his/her message. The rules of the list are described in the help file. The help file also contains the description of Comp.Chem.List archives and how to accesss them. How to get the help file? There are two ways. 1) send one line message: send help from chemistry to OSCPOST@ccl.net or OSCPOST@OHSTPY.BITNET. The help file will be automatically forwarded to you. 2) use ftp (if you have it): ftp www.ccl.net of (ftp 128.146.36.48) Login: anonymous Password: your_email_address ftp> cd pub/chemistry ftp> ascii ftp> get help ftp> quit Before you post anything to the list please read the help file. For example: SHORT commercial messages are allowed E-mail address inquires are discouraged (try me first...) Sorry for taking your time. Jan Labanowski Ohio Supercomputer Center jkl@ccl.net From vamsee@abgen.tamu.edu Wed Sep 16 05:18:26 1992 From: vamsee@abgen.tamu.edu (Vamsee Lakamsani) Subject: no subject (file transmission) To: chemistry@ccl.net Date: Wed, 16 Sep 92 10:18:26 CDT Hi, I need some help with literature on molecular dynamics simulations of biological macromolecules (proteins, nucleic acids) from a computational and mathematical point of view rather than from a biological point of view. I know its kind of tough to separate these two. Computer Science is my major but I am interested in the computational aspects & the state of art in molecular dynamics simulations on parallel computers (nCUBE 2S, Sequent Balance, Maspar, Intel Paragon XP/S). Information on parallel software (anonymous ftp or other such sources) would be greatly helpful. I need to understand molecular dynamics thoroughlys before I can implement these problems on the parallel machines. As you can guess, I am a real beginner and any advice would be useful. Thanks vamsee vamsee@tamu.edu From C1790@slvaxa.umsl.edu Wed Sep 16 05:21:00 1992 Date: Wed, 16 Sep 1992 11:21 CST From: C1790@slvaxa.umsl.edu Subject: CALCULATING DIELECTRIC CONSTANTS To: CHEMISTRY@ccl.net DEAR NETTERS, IS THERE A FIRST-PRINCIPLES METHOD (e.g., AB INITIO, LDF THEORY) FOR CALCULATING THE DIELECTRIC CONSTANTS OF MOLECULES? I WOULD APPRECIATE ANY INFORMATION. BILL WELSH C1790@UMSLVAXA From gobbi@sg1501.chemie.uni-marburg.de Wed Sep 16 14:10:05 1992 From: Alberto Gobbi Subject: Convex G92 To: chemistry@ccl.net Date: Wed, 16 Sep 92 20:10:05 MDT Dear netters We have jost got g92 for our convex C230. I tried to compile the code like the Handbook says. When linking l314 the linker stopt because of signal SIGSEGV (segmentation violation). I tried linking with the -t option and it looks like as the linker stops when linking the routine purdf2.f off the utilia lib. Does anybody else already successfully compiled g92 on a convex, if yes please tell me how! Any other idea? Thanks Alberto Gobbi gobbi@sg1501.chemie.uni-marburg.de gobbi_a@dmrhrz11.bitnet From jle@world.std.com Wed Sep 16 11:57:33 1992 Date: Wed, 16 Sep 1992 15:57:33 -0400 From: jle@world.std.com (Joe M Leonard) To: chemistry@ccl.net Subject: Email address for SPARTAN information/complaints Until Wavefunction establishes a link via UUNET, folks can get information, file bug-reports, complain, etc. via my email account - jle@world.std.com (thats jle, not joe...) Joe From shepard@dirac.tcg.anl.gov Wed Sep 16 11:17:37 1992 Date: Wed, 16 Sep 92 16:17:37 CDT From: shepard@dirac.tcg.anl.gov (Ron Shepard) To: chemistry@ccl.net Subject: "Connected" Saddle Points Some of the recent discussion on this bulletin board concerned whether saddle points can be connected directly to each other without passing through minima. To some extent, this depends on what is meant by "connected". If drawing a smooth curve through distinct points in the (3N-6) dimensional space is the meaning of "connected", then the answer is yes. A smooth curve can be devised to pass through (or to avoid) any number of distinct points (saddle points, minima, or maxima). If "connected" means something more specific, such as with a steepest descent path (SDP), or a gradient extremal path (GEP), or a minimum energy path (MEP), then the answer is probably yes, but the path must be specified more completely to be fully defined. For example, for a steepest descent path, what is the path allowed to do at bifurcation points (must it remain parallel to the gradient, or is it allowed to have a cusp and to follow a steeper downhill trajectory as measured with a finite stepsize)? Consider the 2D model surface: E(x,y) = (1/3)*x^3 - x - x*y^2 There are two saddle points on this surface at (x,y)=(-1,0) and (+1,0). These two saddle points are connected by the SDP, which is the straight line (t,0) for t=[-1,+1]. A more complicated surface could have several such saddle points "connected" by SDPs. However, these SDPs have cusps at the saddle points and therefore are not globally smooth. Consequently, if the definition of "connected" requires a globally smooth SDP, then these points are not "connected". -ron shepard shepard@tcg.anl.gov From PA13808@UTKVM1.bitnet Wed Sep 16 19:12:17 1992 Date: 16 Sep 92 18:18 LCL From: PA13808%UTKVM1.BITNET@OHSTVMA.ACS.OHIO-STATE.EDU To: CHEMISTRY@ccl.net Subject: BITNET mail follows COORDINATES NEEDED One of our grad students would like to get the coordinates of GAMMACYCLODEXTRIN as a start in a molecular modeling study. Can any one supply or explain how to access the CAMBRIDGE data base to get them. Thankyou. John E. BLOOR(PA13808 AT UTKVM1)