From jkl@ccl.net Fri Feb 7 09:34:06 1992 To: chemistry@ccl.net Subject: Multiple copies Date: Fri, 07 Feb 92 09:33:58 EST From: jkl@ccl.net Status: R There was a network surge in Ohio. You will get many copies of the same messages from Comp-Chem-List. Sorry... It was God's will not mine. Jan jkl@ccl.net From chemistry-request@ccl.net Fri Feb 7 10:48:13 1992 To: chemistry@ccl.net Subject: parameter identification Date: Fri, 07 Feb 1992 16:25:46 +0100 From: Robert van Liere Status: R Hello, this might be an incredible stupid question, but since I'm only a computer scientist and not a computational chemist please be easy on me.... I'm looking for software that can do interactive parameter identification/ estimation of non-linear differential equations. What I have in mind is a system which allows a user to (graphically) manipulate various aspects of a (set of) parameters, such as : parameter constraints, parameter reconciliation, computational accuracy, etc, etc and interactively study the impact these manipulations have on the underlying system. (I'm assuming that I got a lot of horsepower ...) The only program which I know that comes close is something called SIMUSOLV. Are there any others ? How do you guys do paramter estimation ? Trail and error ? Is it an "art" by itself ? Is there any introductory text on this topic (something that a simple computer scientist can understand). Any advice will help. Thanks in advance. -- Robert van Liere -------------------------------------------------- Robert van Liere, Department of Interactive Systems, Center for Mathematics and Computer Science (CWI) Kruislaan 413, 1098 SJ Amsterdam, The Netherlands email: robertl@cwi.nl | tel: +31-20-592-4053 | fax: +31-20-592-4199 From chemistry-request@ccl.net Fri Feb 7 19:34:06 1992 Date: Sat, 8 Feb 92 11:12:17 +1000 From: vepa@rox.mel.dbe.CSIRO.AU (Vidanagamage Chandana Epa) To: CHEMISTRY@ccl.net Subject: Accessing Allen and Tildesley MD programs Status: RO Dear fellow comp. chemists, Does anybody out there know how one can obtain the molecular dynamics programs by M. P. Allen and D. J. Tildesley described in their book "Computer Simulation of Liquids"? (The ftp method they suggest with the username 'statmech' does not work.) Thanks. Vidana C. Epa Biomolecular Research Institute, 343 Royal Parade, Parkville, Victoria 3052, Australia. e-mail: vepa@tigger.mel.dbe.csiro.au tel: 61 - 3 - 342 - 4300 fax: 61 - 3 - 342 - 4301