From hooft@xray.chem.ruu.nl Tue Sep 15 04:12:11 1992 From: hooft@xray.chem.ruu.nl (R.W.W. Hooft) Subject: Taking pictures from the screen To: chemistry@ccl.net Date: Tue, 15 Sep 92 9:37:12 MET Some remarks that came to my mind reading this message. I only quote the parts that are important for my followup. More important than the photography is the preparation of the picture on the screen. Use a dark background. Use bright colors to render the model. Adjust the brightness, line thickness and contrast in such a way that features are clearly visible from a distance. Turn out the room light if possible. I think it is absolutely impossible to take any photograph without the room lights off. Later you will talk about exposures of about 1 second: try taking a one second photograph in a lit room.... And: Lock The Door! Compose the picture using a tripod at a convenient distance, say a little farther than the minimum focal distance of your lens. With a zoom lens, you have more flexibility on the tripod position. Make sure that all of the model is covered and all of the picture frame is filled. If you take a picture from a very close distance, you will see a deformation on the photograph, because no screen is really flat. We mostly use a distance of about 2.5 metres. Exposure time: Unfortunately, you cannot use the auto-exposure feature, no matter how sophisticated your camera is. This is because the light is not distributed uniformly on the screen. You may need to experiment. Use bracketing, i.e., shoot the same picture at different exposure levels and choose the best one after developing. I would try a quarter, half and a full second. We have the experience that an averaging measurement of the light intensity, in combination with the 'bracketing' works fine. In general that will indeed be exposure times in this range. In general you have to adjust the screen to different brightness and contrast values when you are taking photographs than you would normally have done. A final word of wisdom: If your picture does not turn out well, you cannot blame me. That holds for me too. -- Rob W.W. Hooft, Department of crystal and structural chemistry Bijvoet Center for Biomolecular Research, University of Utrecht The Netherlands ===== hooft@chem.ruu.nl (hooft@hutruu54.bitnet) From martin@nmrvax.sunet.se Tue Sep 15 12:30:16 1992 Date: Tue, 15 Sep 92 10:30:16 +0200 From: martin@nmrvax.sunet.se (Martin Norin, Dept. Biochem., Royal Inst. Technol., Stockholm, tel. +46-8-7907512, e-mail; martin@physchem.kth.se) To: "chemistry@ccl.net"@kth.sunet.se Subject: RE:Proteins in solvent model Jean-Luc Verschelde writes: ======================================================================== Hi everybody , As a beginning researcher I am looking for force fields to model proteins in water. Is it possible to send me information on that matter. Or where can I get good programs to model proteins in water? ======================================================================== Dear Mr Verschelde, You did not give any e-mail adress, so I take me the freedom to e-mail you directly over the net. If you study a recent very useful review listed below, many of your questions will be discussed (and maybe an equal number of new ones will be raised ?). van Gunsteren et al., Eur. J. Biochem., 204, 947-961. Good Luck Martin Norin KTH Stockholm e-mail martin@physchem.kth.se ----------------------------------------------------------------------- From AHOLDER@VAX1.UMKC.EDU Sat Sep 15 07:56:14 1992 Date: 15 Sep 1992 12:56:14 -0500 (CDT) From: AHOLDER@VAX1.UMKC.EDU Subject: AMPAC 4.0, Commercial Announcement To: CHEMISTRY@ccl.net Announcing AMPAC 4.0 with Graphical User Interface Dear Netters: Professor Dewar is very near retirement and has asked that I take on the responsibility of promoting and maintaining AMPAC, and I have accep- ted. He has further asked that AMPAC be marketed in order to pro- vide a stable source of funds for maintenance and expansion. We have established Semichem, Inc. to carry out this task. The new AMPAC includes Professor Dewar's "next generation" semiempirical method, SAM1, which will soon be parameterized for transition metals and other elements requiring d-orbitals for proper treatment. Other new features include an annealing routine for locating minima, the MNDOC and PM3 Hamiltonians, improved and corrected CI treatment, the AMSOL models, NBO and ESP population analysis methods, and an XWindows/Motif Graphical User Interface that will run on virtually any system. In addition, Semichem consists of former Dewar students, offering the best possible ible programming and scientific support available. Please contact me below if you have any further questions. Academic pricing is available. Andy Holder =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER Assistant Professor of Computational/Organic Chemistry Department of Chemistry || BITNET Addr: AHOLDER@UMKCVAX1 University of Missouri - Kansas City || Internet Addr: aholder@vax1.umkc.edu Spencer Chemistry, Room 315 || Phone Number: (816) 235-2293 Kansas City, Missouri 64110 || FAX Number: (816) 235-1717 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From C1790@slvaxa.umsl.edu Tue Sep 15 04:31:00 1992 Date: Tue, 15 Sep 1992 10:31 CST From: C1790@slvaxa.umsl.edu Subject: E-MAIL ADDRESS FOR MIKE CARSON To: CHEMISTRY@ccl.net DEAR NETTERS, CAN SOMEONE GIVE ME THE E-MAIL ADDRESS FOR MIKE CARSON AT THE UNIV. OF ALABAMA IN BIRMINGHAM? THANKS, BILL WELSH (C1790@UMSLVAXA). From lchirlia@cc.brynmawr.edu Tue Sep 15 11:49:01 1992 Date: Tue, 15 Sep 92 15:49:01 -0400 From: lchirlia@cc.brynmawr.edu (Chirlian Lisa E) To: chemistry@ccl.net Subject: macromodel mailing list Could someone please send me the address of the macromodel mailing list? Thanks in advance, Lisa Chirlian lchirlia@cc.brynmawr.edu From rbw@msc.edu Tue Sep 15 11:36:06 1992 Date: Tue, 15 Sep 92 16:36:06 -0500 From: rbw@msc.edu (Richard Walsh) To: AHOLDER@VAX1.UMKC.EDU, CHEMISTRY@ccl.net Subject: Re: AMPAC 4.0, Commercial Announcement Andy, Can I get the version described today? If not, when and for how much? I am particularly interested in the annealing code from Liotard. How much of it will be implemented in this release? How far off is the X11 interface from completion? Will it include a molecule builder and an output analyzer or is it primarily a keyword interface. Sincerely, Richard Walsh Minnesota Supercomputer Center From tropsha@gibbs.oit.unc.edu Tue Sep 15 14:50:43 1992 Date: Tue, 15 Sep 92 18:50:43 -0400 From: Alex Tropsha To: C1790@slvaxa.umsl.edu, CHEMISTRY@ccl.net Subject: Re: E-MAIL ADDRESS FOR MIKE CARSON This is the addressses for Mike Carson Mike Carson University of Alabama at Birmingham Center for Macromolecular Crystallography Postal Address: UAB/CMC University Station, Box THT-79 Birmingham, AL 35294 carson@gtx.cmc.uab.edu CARSON@UABCMC.BITNET =Alex Tropsha= From d3g359@rahman.pnl.gov Tue Sep 15 09:12:35 1992 Date: Tue, 15 Sep 92 16:12:35 -0700 From: d3g359@rahman.pnl.gov Subject: AMPAC 4.0, Commercial Announcement To: CHEMISTRY@ccl.net I thought that commercial announcements were not supposed to appear on this BB. Has the policy changed? If so.... John Nicholas Pacific Northwest Laboratory