From chemistry-request@ccl.net Wed Apr 1 08:21:44 1992 Date: Wed, 1 Apr 92 06:48 EDT From: SRF8%MANVAX.BITNET@OHSTVMA.ACS.OHIO-STATE.EDU Subject: allene params for MacroModel V3.0 To: chemistry@ccl.net Dear Fellow Netters, Does anyone have MacroModel V3.0 (VAX/VMS) allene moiety parameters that they would care to share with me? Many thanks. Joe Capitani Chemistry Manhattan College Bitnet: SRF8@MANVAX From chemistry-request@ccl.net Wed Apr 1 10:34:57 1992 Date: Wed, 1 Apr 1992 09:03 EST From: CHAMH@INDSVAX1.INDSTATE.EDU Subject: C60 Z-matrix To: chemistry@ccl.net Dear Netters: Is anyone willing to provide me with a z-matrix of C60 (preferably MOPAC style)? I am interested in doing modeling studies of hetero- substituted fullerenes and would like to start with C60. Thanks for your help. E-mail would be fine. Arthur M. Halpern Department of Chemistry Indiana State University Terre Haute, IN 47809 BITNET: CHAMH@INDSVAX1 VOICE: (812) 237-2182 From chemistry-request@ccl.net Wed Apr 1 11:07:44 1992 Date: Wed, 1 Apr 92 15:06:05 EST From: die@domino.u-strasbg.FR (Dietrich Alain 88416263) Subject: Re: Alliant FX/40 for sale or ? To: chemistry@ccl.net, mitchell@bdrc.bd.COM Hi Mitchell, Is it FX/40 or VFX/40 ? Anyway, how much ? --> please use Alliant as Subject in the E-mail. die@domino.u-strasbg.fr From chemistry-request@ccl.net Wed Apr 1 15:13:45 1992 Date: Wed, 1 Apr 92 12:11:53 CST From: ssidner@unmc.EDU (Steve Sidner) Subject: Movie Format To: chemistry@ccl.net >Tom makes some very good points - J. Comp Chem. and J. Mol Graphics >(and others) probably serve our purposes just fine. Further, I'd like >to suggest that perhaps Apple's QuickTime format might be a viable >medium for distributing movies, etc. The format is available from >Apple, and perhaps we could encourage the computational chemistry >software vendors to output to this format. Then we could mail (ftp) >movies across the net. These files can be viewed by any PICT aware >application on the mac, and perhaps some clever X-programmer will >soon write an X11 quicktime application so that we can view these >things on an X-server. > >cheers, > -- >David C. Doherty >Minnesota Supercomputer Center >doherty@msc.edu Good idea! A ubiquitous movie format. Apple's Quicktime certainly seems like a candidate. However, I have some questions for discussion: -Are there any other formats already in use? Widely used? Widely implemented? -Does someone have another nomination? (And Microsoft can go to h*ll!) -Is the Quicktime format adequate? What about a 3-D image? -Has anyone heard any rumblings about an X implementation of Quicktime? -How does this relate to the current deployment of Borenstein's multimedia mail on the Internet? X.400 content type codes? Sorry to ask so many questions, but a standard comp. chem. movie format should relate to these issues. From jkl@ccl.net Wed Apr 1 17:46:58 1992 Date: Wed, 1 Apr 1992 17:46:51 -0500 From: jkl@ccl.net To: chemistry@ccl.net Subject: Comp.List Fees Dear Computational Chemistry Subscriber, On the Ohio Supercomputer Center Management Meeting held on April 1, 1992 it was decided that we have to augment our budget with the fees from subscribers to Computational Chemistry List. The times are tough and we cannot afford to do it for free any more. The fees will be collected retroactively since the date of subscription. The fee is $1273.54 for a full month or any portion. The number comes from the analysis of the cost and personel involved, and the cost of communication equipment and bandwidth. We warn you that unsubscribing will not free you from the need to pay the fees. The unsubscription applications will be handled on the one-by-one basis, and have to be submitted at least 120 days in advance before the planned date of unsubscription. The people, who are in our opinion able to pay the subscription fees, will not be unsubscribed ever. The deliquent payers will be charged an interest of 10% a day or $100 a day, whatever is larger. The following act is in effect from the date of announcement. We are sorry that we could not warn you in advance, but now you know, so do not despair. About a 1000 people is in your situation, so your grief has good company. There is no such thing as a free lunch, and you should have known that. Make checks payable to: Computational Chemistry Charities, Inc. and send them by electronic mail or FAX, as soon as possible, to: Jan Labanowski jkl@krakow.ccl.net 614-292-7168 From chemistry-request@ccl.net Wed Apr 1 20:28:14 1992 Date: Wed, 1 Apr 92 09:26:22 -0500 From: nobody@Kodak.COM Subject: RE New Journal To: "chemistry@ccl.net"@Kodak.COM >From: NAME: Adi M. Treasurywala FUNC: Biophys. & Compu. Chem. TEL: (518)445-7042 To: "chemistry@ccl.net"@KODAKR@MRGATE@WPC For what its worth and just in case the original message sender is conducting some sort of "political poll" let me add my vote to the chorus of negativeism that I've seen about this idea so far. I think that it would be a bad (although addmittedly lucrative!) idea. All of the important reasons seem to have been spelled out in previous messages. Adi T. (adit@kodak.com) From chemistry-request@ccl.net Wed Apr 1 20:29:42 1992 Date: Wed, 1 Apr 1992 17:46:51 -0500 From: jkl@ccl.net Subject: Comp.List Fees To: chemistry@ccl.net Dear Computational Chemistry Subscriber, On the Ohio Supercomputer Center Management Meeting held on April 1, 1992 it was decided that we have to augment our budget with the fees from subscribers to Computational Chemistry List. The times are tough and we cannot afford to do it for free any more. The fees will be collected retroactively since the date of subscription. The fee is $1273.54 for a full month or any portion. The number comes from the analysis of the cost and personel involved, and the cost of communication equipment and bandwidth. We warn you that unsubscribing will not free you from the need to pay the fees. The unsubscription applications will be handled on the one-by-one basis, and have to be submitted at least 120 days in advance before the planned date of unsubscription. The people, who are in our opinion able to pay the subscription fees, will not be unsubscribed ever. The deliquent payers will be charged an interest of 10% a day or $100 a day, whatever is larger. The following act is in effect from the date of announcement. We are sorry that we could not warn you in advance, but now you know, so do not despair. About a 1000 people is in your situation, so your grief has good company. There is no such thing as a free lunch, and you should have known that. Make checks payable to: Computational Chemistry Charities, Inc. and send them by electronic mail or FAX, as soon as possible, to: Jan Labanowski jkl@krakow.ccl.net 614-292-7168 From chemistry-request@ccl.net Wed Apr 1 20:56:38 1992 Date: Wed, 1 Apr 92 18:43:08 CST From: heller@lisboa.ks.uiuc.EDU (Helmut Heller) Subject: looking for headgroup charges for PC (phosphatidyl choline) To: chem@lisboa.ks.uiuc.EDU Hello, I try to simulate lipid bilayers (POPC: Palmitoyl-oleoyl-phosphatidyl choline) using an X-PLOR (CHARMm) like MD program. To make the simulation as "good" (realistic, reliable, sound, ...) as possible I am looking for good simulation parameters, e.g. charges for the PC headgroup atoms (extended atoms). So far I have three different charge sets (one from Groningen, two from our group) but none is really convincing. A literature search did not produce any results. Therefore I would like to ask people who are doing MD simulations of lipids to share their parameter sets (preferable X-PLOR rtf and parameter files, but any format is welcome) with me or to point me in the direction of relevant literature. Thank you very much in advance, Servus, Helmut (W9/DH0MAD) _________________________________________________ heller@lisboa.ks.uiuc.edu "Knowledge must be gathered and cannot be given" FAX: (217)244-1080 ZEN, one of BLAKES7 Phone: (217)244-6914, ------------------------------------------------- Helmut Heller, University of Illinois at Urbana-Champaign, Beckman Institute Theoretical Biophysics Group, Room 3143, MC 251 405 N. Mathews Ave., Urbana, IL 61801, U.S.A. From chemistry-request@ccl.net Wed Apr 1 21:12:54 1992 Date: Wed, 01 Apr 92 19:01:14 CST From: Jan Jensen Subject: Movies To: chemistry@ccl.net Organization: North Dakota Higher Education Computer Network Fellow Netters, Since this is an election year, I'd like to nominate another candidate for viewing chemistry movies: Chem3D (vers. 3.0). I have no experience with Apple QuickTime, so I don't know how these two compare, but Tom Cundari (at Memphis State) and myself have used Chem3D to visualize geometric changes along an intrinsic reaction coordinate. The input is rather simple: it is simply a file of consequtive geometries in any (common) format that Chem3D recognizes (MOPAC, SYBIL, Cartesians, etc). You can view the movie frame by frame or let it advance automatically. You can stop at any point and query geometrical information (or rotate the molecule) and then let the movie resume (I'm not employed by Cambridge Scientific Computing, Inc.; it's just a great program). One snag though: program can only hold so many frames in RAM at a time, about 60 frames/6 MB, and loading frames into memory takes a little time. Regards, Jan H. Jensen North Dakota State University