From chemistry-request@ccl.net Mon Aug 17 06:49:24 1992 Date: Mon, 17 Aug 92 18:22:42 +1000 From: rwm@stan.xx.swin.OZ.AU (MAIR R) To: chemistry@ccl.net Subject: NMR - Molecular Dynamics Status: R Dear Netters, I have large amounts of NMR relaxation data - T1, T2, NOE - which I am attempting to extract molecular dynamics information from - ie correlation times and the like. I am using an old program called Moldyn, originally described by Craik et al in J Chem Inf Comp Sci, Vol 23, p 30 (1983). It optimizes dynamic parameters as a function of various molecular models that it operates on. I was wondering whether anyone out there has had experience with this particular program, or has done anything like it with another package. I was prompted by the discussions on DNMR packages, which I have not seen, but have been told do not suit my needs. Any advice or suggestions would be most welcome. Thanks in advance, Ross Mair Swinmburne University of Technology Hawthorn, Victoria, Australia. (That should read Swinburne above!) --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net --- From chemistry-request@ccl.net Mon Aug 17 12:23:04 1992 Date: Mon, 17 Aug 92 09:12:30 EDT From: davis@nod.bms.com (Malcolm Davis) Subject: Survey To: d3f012@gator.pnl.gov Status: R 1. C 2. C 3. A 4. C 5. C --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net --- From chemistry-request@ccl.net Mon Aug 17 12:49:43 1992 Date: Mon, 17 Aug 92 09:16:03 EDT From: davis@nod.bms.com (Malcolm Davis) Subject: Survey To: chemistry@ccl.net Status: RO Sorry about the survey response. I missed my mailers automatic CC: line until seconds after I sent the message. Again my appologies. Malcolm E. Davis USMail: Macromolecular Modeling Bristol-Myers Squibb Princeton, NJ 08530 Email : davis@nod.bms.com Phone : 609-252-4324 FAX : 609-252-6030 Office: LV H.3812 --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net --- From chemistry-request@ccl.net Mon Aug 17 13:49:19 1992 From: haedener@iacrs1.unibe.ch (Konrad Haedener) Subject: Finding all symmetry elements To: CHEMISTRY@ccl.net Date: Mon, 17 Aug 92 16:22:56 NFT Organization: University of Berne, Switzerland Status: RO Does anybody know of an algorithm suitable for implementation on a digital computer to solve the following problem: Given a set of N points in cartesian space (the N vertices making up a polyhedron or the N atomic centers constituting a molecule, e.g.), find the corresponding symmetry point group. Any pointers or discussion appreciated. -- Konrad Haedener Phone: +41 31 65 42 25 Institute for Physical Chemistry FAX: +41 31 65 44 99 University of Berne Switzerland haedener@iacrs1.unibe.ch --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net --- From chemistry-request@ccl.net Mon Aug 17 16:24:58 1992 Date: 17 Aug 1992 13:56:50 -0400 (EDT) From: "Q. E. D" Subject: Huzinaga's triple zeta basis set To: chemistry@ccl.net Status: RO I am interested in running the triple zeta double polarization (TZDP) basis on small molecules. I have Huzinaga's original paper and was wondering where I could procure this basis set. If worse comes to worse I will simply extract it from the paper. My reference for the paer is J. Chem Phys. 42, 1293. I am sure that other people must use this basis set and must have it already electronically stored. I plan to run the jobs in Gaussian 90/92 Jamie Adams Dr. Douglas Smith Research Group University of Toledo e-mail: jadams@uoft02.utoledo.edu --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net --- From chemistry-request@ccl.net Mon Aug 17 19:16:41 1992 Date: Mon, 17 Aug 1992 14:54 EST From: MARYJO@northeastern.edu Subject: relativistic molecular codes To: chemistry@ccl.net Status: R hello i would like to know what relativistic molecular electronic structure programs are available what do they do? how do you obtain them? we have a couple of options available to us, but would like to know what else is out there (we are interested in the electronic structure of some rare earth complexes) thanks very much, mary jo ondrechen --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net ---