From chemistry-request@ccl.net Wed Apr 8 10:37:23 1992 Date: Wed, 8 Apr 1992 09:02 EST From: "DOUGLAS A. SMITH" Subject: MM3 To: chemistry@ccl.net Status: R Who is now distributing MM3 for academic sites? Is source code available? On what machines does MM3 run, and what is the pricing structure? Doug Smith Assistant Professor of Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email fax0236@uoft02.utoledo.edu From chemistry-request@ccl.net Wed Apr 8 14:32:40 1992 Date: 8 Apr 92 18:07 -0100 From: reinert@VAX.MPIZ-KOELN.MPG.dbp.de Subject: Problem with aggregates in SYBYL To: chemistry@ccl.net Status: R Hello, Does SYBYL's MAXIMIN2 work with more than one aggregate? I minimized some RNA-hairpins with the stem defined as an aggregate (BIGAGG created with ANNEAL) and the results were satisfying. Sometimes though the loop-bases were twisted so I decided to fix them by defining them as aggregates (each one separately). After that I started MAXIMIN2. With some hairpins MAXIMIN2 survived 2-6 iterations before giving the message: Line search Iteration limit reached. With another hairpin Sybyl crashed completely so I had to reboot my E&S PS350. Can somebody help me, please? Many thanks in advance Peter Reinert From jkl@ccl.net Wed Apr 8 14:52:44 1992 Date: Wed, 8 Apr 1992 14:52:40 -0400 From: jkl@ccl.net To: chemistry@ccl.net Subject: RE: MM3 Status: R Forwarding to the list ---------- Begin Forwarded Message ---------- = From dmschn@bb1t.monsanto.com Wed Apr 8 13:11:24 1992 = Date: Wed, 8 Apr 92 12:08:11 -0500 = Message-Id: <9204081708.AA14123@tin.monsanto.com> = From: dmschn@bb1t.monsanto.com = To: "chemistry-request@ccl.net"@tin.monsanto.com = Subject: RE: MM3 = Status: R = Who is now distributing MM3 for academic sites? Is source code available? On what machines does MM3 run, and what is the pricing structure? = MM3 is available from Tripos Associates, Inc. in St Louis (314-647-1099), >from Technical Utilization Corporation,Powell Ohio (614-885-0657) and possibly from QCPE. My 1990 price list from TUC inidicates that the non-profit price is $400 with ma jor updates $100 and parameter updates $50. These prices may be out of date. Source is included and both VMS and UNIX versions are available. It is worth pointing out that Allinger in the next few weeks will be releasing MM3(91), a version with many added parameters, improvements to the force field for fitting spectra of electronegative atoms, a search option(from Martin Saunders at Yale) etc. I strongly reccommend waiting until this version is available(prabably this month) if you plan on acquiring MM3. Dora Schnur dmschn@bb1t.monsanto.com ----------- End Forwarded Message ----------- From chemistry-request@ccl.net Wed Apr 8 16:23:34 1992 Date: Wed, 8 Apr 92 14:14:25 EDT From: srahman@pellns.alleg.EDU Subject: Molecular Dynamics To: chemistry@ccl.net Status: R Thanks to all of you who sent suggestions to my recent query regarding MD codes for monatomic systems. Some of you pointed out that freezing a liquid is non-trivial. I'd like to get some feedback on the possibility of doing something similar in 2d (also suggested by one person). In particular : If a graphical interface is developed, will it be possible to look at the 2d system in real time as it evolves, i.e. if such a system is "quenched" from a "melt", will it go to a "crystalline" phase? What I don't know is whether the system will visually appear to "crystallize" or whether there will be too much motion even after freezing so that in real time the "crystallinity" or particular phases may not be obvious. From chemistry-request@ccl.net Wed Apr 8 18:46:37 1992 Date: Wed, 8 Apr 1992 15:36 CST From: C1790@slvaxa.umsl.EDU Subject: SPEAKERS FOR PITTSBURGH CONFERENCE To: CHEMISTRY@ccl.net Status: R DEAR NNETTERS, A COLLEAGUE AND I ARE PLANNING TO ORGANIZE POSSIBLY TWO SYMPOSIA AT NEXT YEAR'S PITTSBURGH CONFERENCE (IN ATLANTA). THE THEMES ARE AS FOLLOWS: 1. MOLECULAR MODELING APPLICATIONS TO ANALYTICAL CHEMISTRY. 2. NEURAL NETWORKS (ARTIFICIAL INTELLIGENCE) APPLICATIONS TO "FINGERPRINTING" IN ANALYTICAL CHEMISTRY. I WOULD BE VERY INTERESTED IN RECEIVING NAMES OF POSSIBLE SPEAKERS FOR EITHER OR BOTH OF THESE TOPICS. THANKS ... BILL WELSH (C1790@UMSLVAXA).