From kmoore@chem.duke.edu Fri Oct 8 19:40:53 1993 Date: Fri, 8 Oct 93 23:40:53 -0400 From: kmoore@chem.duke.edu (Kevin Moore) Message-Id: <9310090340.AA13266@hal.chem.duke.edu> To: msjones@whale.st.usm.edu Subject: REGULATIONS Michael, Obviously you are not involved with reading a large amount of mail on a daily basis. Having just left working at a supercomputing center where the user support is done primarily by e-mail, I can say when you are receiving several hundred messages a day, you prefer that the ones that come from a mail exploder like this not be ridiculously trivial. There are alternatives for finding addresses, such as sending mail to Jan directly (which I have seen him offer before). In addition, you can call the school where the individual is located and ask for his/her phone number rather than sending e-mail. In today's e-mail driven world, it is nice to have an occasional direct conversation. I have no plans to send a ton of mail to people whose postings are annoying any more than I imagine most of the others do, but that does not mean that I don't prefer the subjects to stick to computational science. Lately, there has been a *ton* of messages (seems like 20 or 30 per day). Let's keep them to something of interest to a majority of the folks. Maybe you could start an INTERNET e-mail database and allow people to give you there e-mail and you could respond to these requests directly. Jan could refer the interested parties directly to you. Just a thought... ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ || Kevin D. Moore, PhD Tailored Data Solutions, Ltd. || || Programmer/Scientist P.O. Box 37314 || || (804) 275-3946 Richmond, VA 23234 || ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From raman@bioc01.uthscsa.edu Sat Oct 9 03:27:55 1993 From: raman@bioc01.uthscsa.edu (C.S.RAMAN) Message-Id: <9310091327.AA00879@bioc01.uthscsa.edu> Subject: Re: Volume calculation - algorithms.. To: dirk@rulglj.LeidenUniv.nl (Dirk Huckriede) Date: Sat, 9 Oct 1993 08:27:55 -0500 (CDT) Dirk: > I'm looking for a program which calculates the volume of a molecule, given > the atom types and their coordinates. > Can anyone help me ? The following two references are the best ones regarding volume calculations, especially when proteins are involved. 1. J. Mol. Biol. 82, 1 - 14 [1974] 2. Met. Enzymol., 115, 440 [1985] Both are by Fred Richards (Yale U.) Programs for calculating, both, solvent accessible surface areas (ACCESS) and volume (VOLUME) can be obtained from him. Please contact Art Perlo at the following address for a license agreement (they are free for academia!!): perlo@hhvms8.csb.yale.edu Hope this helps! Cheers -raman -- C.S.Raman raman@bioc01.uthscsa.edu - Internet UNIX Programming & Administration 70412.2354@compuserve.com - CIS SPARC & SGI Systems raman@hermes.chpc.utexas.edu - CHPC Department of Biochemistry c.raman@launchpad.unc.edu UTHSCSA 7703 Floyd Curl Dr. (210) 567-6623 [Tel] San Antonio, TX 78284-7760 (210) 567-6595 [Fax] ****************************************************************************** If a man's wit be wandering, let him study the Mathematics -Francis Bacon ****************************************************************************** From JOCHTERSKI@EAGLE.WESLEYAN.EDU Sat Oct 9 12:03:40 1993 Date: 9-OCT-1993 11:24:39.68 From: Joe Ochterski Subject: Anharmonic frequencies To: chemistry@ccl.net Message-Id: <01H3WO6UDXU88Y5GEU@EAGLE.WESLEYAN.EDU> Organization: Wesleyan University Chemistry Dept. Hi, Is anyone aware of code that can calculate anharmonic corrections to harmonic frequencies (and therefore to the zero point energy) of a molecule, at least at the UHF level? For some molecules, these corrections can be quite large, ~0.9 kcal in CH3 for example. Thanks, Joe O. Joe Ochterski ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ US Mail: Box Chemistry Wesleyan University Middletown CT O6457 Office: (203)-347-9411 x2635 (203)-344-8544 x2635 (TouchTone only) Bitnet: JOCHTERSKI%WESLEYAN.BITNET Internet: JOCHTERSKI@EAGLE.WESLEYAN.EDU ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From Mike_Hopper.XRCC@xerox.com Sat Oct 9 02:51:42 1993 Date: Sat, 9 Oct 1993 09:51:42 PDT From: hopper.xrcc@xerox.com Subject: Simulation of Emulsion Copolymer composition To: chemistry@ccl.net Message-Id: <" 9-Oct-93 12:51:42 EDT".*.Mike_Hopper.XRCC@Xerox.com> Folks, Has anyone implemented any software to simulate the changes that might occur in copolymer composition as an emulsion polymerization process proceeds? I know there are theoretical models of copolymer composition (and molecular weight distributions) for these type of systems but was wondering what the state of the art was from a simulation perspective. I am interested in both batch and semi-continuous emulsion copolymerizations. Thanks for any input. Mike Hopper...............................hopper.xrcc@xerox.com Scale Up Engineering Laboratory Xerox Research Centre of Canada