From burkhart@goodyear.com Tue Apr 19 15:38:45 1994 Received: from goodyear.com for burkhart@goodyear.com by www.ccl.net (8.6.4/930601.1506) id OAA04893; Tue, 19 Apr 1994 14:40:32 -0400 Received: from rdsrv2 by goodyear.com (4.1/SMI-4.1) id AA04981; Tue, 19 Apr 94 14:40:32 EDT Received: from rds325 by rdsrv2 (4.1/SMI-4.1) id AA01910; Tue, 19 Apr 94 14:40:31 EDT Received: by rds325 (920330.SGI/920502.SGI.AUTO) for @rdsrv2:chemistry@ccl.net id AA21683; Tue, 19 Apr 94 14:40:30 -0400 Date: Tue, 19 Apr 94 14:40:30 -0400 From: burkhart@goodyear.com (Craig W. Burkhart) Message-Id: <9404191840.AA21683@rds325> To: chemistry@ccl.net Subject: Snake Oil... Cc: burkhart@goodyear.com Don't worry Chuck, you're not alone in this escapade. I have read the "snake oil" position. Needless to say, I'm NOT a happy camper. I second the reaction by Chuck Letner. I'm also sure that molecular forcefield developers will be happy to know that what they do is not REALLY chemistry. REALLY NOW. I'm sure that anyone that does molecular statistical mechanics will be resting better knowing that their need for accuracy is nothing more than "number-twiddling of the highest order". Indeed, all those people trying to compute macroscopic thermodynamic properties will be relieved that they no longer have to worry about the CHEMISTRY of the problem. This is nothing more than a question of scale. If you accept that following electrons is a finer-scale problem than following atoms (a reasonable one to me), it is not true that because it is a more finely grained problem that we should abandon the thought that chemistry is NOT in the coarser one. Since the majority of my work is in molecular mechanics, I would be the first to call it empirical. But because we fit things to a different functional form (one that London derived from quantum principles in the 30's) that lumps some of the "chemistry" into a more generic equation, then it is not as worthy of being called CHEMISTRY. I guess that because I do statistical mechanics problems, then MY work is REAL CHEMISTRY compared to people who do phase separation modeling or other forms of morphology modeling. WRONG. This form of argument, as it is not substantial, makes me more than a little irritated. The point about ab initio methods being a parameterization also misses the mark. The great advantage of standard Hartree-Fock ab initio methods over semi-empirical methods is that they normally CONVERGE to an answer that you can have some faith in. The faith comes in the numbers...the better the numbers, the better the faith. No more, no less. -------------------------------------------------------------------------- Craig W. Burkhart, Ph.D. Senior Research Chemist E-mail: cburkhart@goodyear.com The Goodyear Tire & Rubber Co. Fone: 216.796.3163 Research Center Fax: 216.796.3304 142 Goodyear Boulevard Akron, OH 44305 -------------------------------------------------------------------------- For a successful technology, reality must take precedence over public relations, for Nature cannot be fooled - Feynman --------------------------------------------------------------------------