From chemistry-request@ccl.net Wed May 22 09:34:05 1991 Date: Wed, 22 May 91 13:46 GMT To: chemistry@ccl.net From: S R Niketic Subject: Parameters for Fe Status: R Dear Collagues: Like Richard Walsh (MSC), I have a similar problem: I am looking for semiempirical parameters for IRON. Any help will be greatly apprecieted. Best regards / Niketic. +-----------------------------------------------------------------+ I S R Niketic / Chemistry Department / Faculty of Science / I I University of Belgrade / Studentski trg 16, P.O.Box 550 / I I YU-11001 Belgrade / Yugoslavia. E-mail: xpmfh01@yubgss21.bitnet I +-----------------------------------------------------------------+ From jkl@ccl.net Wed May 22 09:38:04 1991 Date: Wed, 22 May 91 09:40:51 -0400 From: jkl@ccl.net To: chemistry@ccl.net Subject: Help with pictures/reprints for the book Status: R I am forwarding message to the list ---------- Begin Forwarded Message ---------- > From: mwitten@cerberus.chpc.utexas.edu > Subject: HELP ME PLEASE > To: chemistry-request@ccl.net > Date: Wed, 22 May 91 7:57:15 CDT Dear Reader: I am writing this note to solicit reprints/preprints for a book that I am writing. The book is called Frankenstein In The Machine (Pergamon Press). It is aimed at being a comprehensive study of the role of high performance computing in medicine/biology/dentistry/allied health sciences. The book is in its final stages of organization. I am trying to make the book relatively comprehensive. I am looking for the following items: (1)Color pictures/black and white graphics (slides/prints) of actual results. Same areas are -medical imaging -molecular visualization -simulation visualization -microscopy -medical visualization but are not limited to these areas. I will make copies of anything sent to me and gladly return it to you. In addition, I will acknowledge all figures used in the book. If you send pictures, please include appropriate citation/legend (2)Copies of reprints/preprints in the area of computational medicine, dentistry, veterinary medicine, and allied health sciences. Areas include, not exclusively, -computational physiology and metabolism -computational pharmacology, pharmacodynamics, drug design -computational chemistry -demography, epidemiology, and statistics/biostatistics -disease modeling -cell biology -radiology -surgery -cardiology -renal function, brain modeling, neurophysiology, bone modeling joint modeling -issues in teaching (3)Names and addresses of individuals working in areas related to the above and who might be interested in contributing to it. I am trying to make this as complete a book as possible and do not wish to commit the faux pas of forgetting someone, if at all possible. Please feel free to circulate copies of this note, to repost copies of this note, and to discuss the book with others. I am setting an end of July 1991 target for receipt of materials. However, I am willing to be flexible if necessary. If you are interested in this book and want to be placed on the announcement list, please also let me know. My contact information is below. Please feel free to contact me if you have any further questions. Matthew Witten, Ph.D. Director, Applications Research & Development Associate Director, UT System Center For High Performance Computing Balcones Research Center, 1.154 CMS 10100 Burnet Road, Austin, TX 78758-4497 USA Phone: (512) 471-2472 FAX: (512) 471-2445/2449 E-MAIL MWITTEN@HERMES.CHPC.UTEXAS.EDU or MWITTEN@UTCHPC.BITNET ----------- End Forwarded Message ----------- From chemistry-request@ccl.net Wed May 22 12:31:27 1991 Date: Wed, 22 May 91 10:59:16 CST From: "Dr. Piotr Paneth" Subject: Mopac for Unix To: CHEMISTRY@ccl.net Status: R Hi Everybody, I'm looking for 'ftp-able' MOPAC 5. version for Unix, or instructions how to convert the IBM 3090 version to Unix version. Simple removal of timing subroutines didn't work. So, what's the trick? Thanks, Piotr Dr. hab. Piotr Paneth BCHM003 @ UNLVM (or PPANETH @ UNLVAX1) From chemistry-request@ccl.net Wed May 22 14:08:16 1991 Date: Wed, 22 May 1991 10:35:01 PDT From: "W. Todd Wipke" To: chemistry@ccl.net Subject: Nearly free drawing software Status: R If you are on the Mac, MOLDRAW was published in Tetrahedron Computer Methodology, 1989, Vol 2, No. 1, disk 5. This program is like ChemDraw plus Chem3D rolled into one. Annual subscription (personal) for TCM is $75, six issues/yr. About 27 disks/yr. Not free, but good value to get reproducible experimental on disk with the scientific papers on hard copy. Incidentally, now reaction dynamics, and molecular dynamics trajectories can be published on disk, that includes docking trajectories. If you are doing work in this field, contact me for details and formats. Likewise if you haven't read or published in TCM yet. It is the first and only scientific journal in any discipline published with disks + hard copy, and its focus is computer chemistry. It is refereed, accepts electronic submission, and includes both Mac and PC disks and on-line access. Tables of contents can be obtained from fileserv@tcm.ucsc.edu, commands go in body of msg, help is good starting point. From chemistry-request@ccl.net Wed May 22 15:15:42 1991 Date: Wed, 22 May 91 14:48 EDT From: Subject: "mode walking", "EF mode" in G90, and CHELPG question To: chemistry@ccl.net Status: R Curt, I don't know if you received my last message, in any case I have not received your responce yet. Jan Lebanowski (OSC) would like to post CHELPG (.f and .e) for anonymous ftp. IT could be made available to only OSC users or to everyone. I wrote up a brief MAN page that can be included. Please let me (or Jan jkl@ccl.net) if this is acceptable. In my last note I also asked if you have heard anything about Doug Fox's efforts to vectorized CHELPG (?). I remember that in you 1990 J. COmput Chem. paper you mentioned a G90 capability which you called mode-walking (EF mode-walking) ie OPT=EF. Can you comment on why this is necessary instead of using OPT=TS to use the Berny optimization program (with rational function optimization (RFO)). The manual (pg 36) comments on this, including opt=(ef,ts) At the moment I am merely interested in generating the energies as a function of rotation of a single torsion angle in say 30 degree increments (with or without relaxation of the other internal degrees of freedom). The guess below would (I'm quite sure) NOT work, but it is my best guess so far. #opt=(ef,ts) forward StepSize=30 internal formaldyhyde n1 c1 n1 rcn o1 c1 rco n1 anco h1 c1 rch n1 anch o1 thisone h2 n1 rnhc c1 ahcnc o1 dhcnco h3 n1 rnht c1 ahtnc o1 dhtnco rnhc 1.0016 rnht 1.0015 rcn 1.362 rco 1.219 rch 1.098 ahcnc 118.8 ahtnc 120.0 anco 124.7 anch 112.7 dhcnco 0.0 dhtnco 180. thisone 180. 4 I look forward to hearing from you! Ken P.S. If G90 can't do what I suggest, have you ever written (or do you know of) a program to read in the checkpoint file, rotate a torsion and save a new cheakpoint file). From chemistry-request@ccl.net Wed May 22 15:50:31 1991 Date: Wed, 22 May 91 14:48 EDT From: BUTENHOF%CWRU.BITNET@CUNYVM.CUNY.EDU Subject: "mode walking", "EF mode" in G90, and CHELPG question To: chemistry@ccl.net Status: R Curt, I don't know if you received my last message, in any case I have not received your responce yet. Jan Lebanowski (OSC) would like to post CHELPG (.f and .e) for anonymous ftp. IT could be made available to only OSC users or to everyone. I wrote up a brief MAN page that can be included. Please let me (or Jan jkl@ccl.net) if this is acceptable. In my last note I also asked if you have heard anything about Doug Fox's efforts to vectorized CHELPG (?). I remember that in you 1990 J. COmput Chem. paper you mentioned a G90 capability which you called mode-walking (EF mode-walking) ie OPT=EF. Can you comment on why this is necessary instead of using OPT=TS to use the Berny optimization program (with rational function optimization (RFO)). The manual (pg 36) comments on this, including opt=(ef,ts) At the moment I am merely interested in generating the energies as a function of rotation of a single torsion angle in say 30 degree increments (with or without relaxation of the other internal degrees of freedom). The guess below would (I'm quite sure) NOT work, but it is my best guess so far. #opt=(ef,ts) forward StepSize=30 internal formaldyhyde n1 c1 n1 rcn o1 c1 rco n1 anco h1 c1 rch n1 anch o1 thisone h2 n1 rnhc c1 ahcnc o1 dhcnco h3 n1 rnht c1 ahtnc o1 dhtnco rnhc 1.0016 rnht 1.0015 rcn 1.362 rco 1.219 rch 1.098 ahcnc 118.8 ahtnc 120.0 anco 124.7 anch 112.7 dhcnco 0.0 dhtnco 180. thisone 180. 4 I look forward to hearing from you! Ken P.S. If G90 can't do what I suggest, have you ever written (or do you know of) a program to read in the checkpoint file, rotate a torsion and save a new cheakpoint file).