From ristoris@mailserver.idg.fi.cnr.it Sat Dec 3 07:16:51 1994 Received: from mailserver.idg.fi.cnr.it for ristoris@mailserver.idg.fi.cnr.it by www.ccl.net (8.6.9/930601.1506) id GAA17780; Sat, 3 Dec 1994 06:36:45 -0500 Received: from [162.38.105.24] by mailserver.idg.fi.cnr.it (AIX 3.2/UCB 5.64/4.03) id AA11528; Sat, 3 Dec 1994 12:39:07 -0600 X-Nupop-Charset: English Date: Sat, 3 Dec 1994 12:39:15 -0600 (CST) From: "Sandra" Sender: ristoris@mailserver.idg.fi.cnr.it Message-Id: <45559.ristoris@risc.idg.fi.cnr.it> To: chemistry@ccl.net Subject: EPR simulation software Hallo, I'm a post-doc at the Chemistry Department of the University of Florence. I'm insterested in having a survey on the available EPR software, especially those programs dealing with ionic or nitroxide probes in microscopically ordered and dispersed system. Thanks to all that will give me some informations. dr. Sandra Ristori Laboratorio di Chimica Fisica dei Colloidi e delle Interfasi Dipartimento di Chimica - Universita' degli Studi di Firenze via Gino Capponi 9 50121 Firenze ITALY e-mail ristoris@mailserver.idg.fi.cnr.it From dodd@roebling.poly.edu Sat Dec 3 11:17:13 1994 Received: from roebling.poly.edu for dodd@roebling.poly.edu by www.ccl.net (8.6.9/930601.1506) id LAA18510; Sat, 3 Dec 1994 11:04:22 -0500 Received: by roebling.poly.edu (5.65/1.34) id AA02802; Sat, 3 Dec 94 09:57:08 -0500 Date: Sat, 3 Dec 94 09:57:08 -0500 From: dodd@roebling.poly.edu (Lawrence R. Dodd) Message-Id: <9412031457.AA02802@roebling.poly.edu> To: rs0thp@rohmhaas.com Cc: chemistry@ccl.net, psubram@texaco.com In-Reply-To: "rs0thp@rohmhaas.com"'s message of Fri, 2 Dec 1994 09:33:45 -0500 (EST) Subject: Re: CCL:Polymer Chain Rigidity X-Attribution: lrd Reply-To: dodd@roebling.poly.edu ::: "TP" == Tom Pierce writes: TP> Previously, Palavo Subramanian wrote: >> What is a good way to 'quantify' polymer chain rigidity ?. I am >> looking at comparing the rigidity of Polymer A as a function of >> temperature and also as a function of composition(monomer ratio >> in the case of a copolymer). Is there a good way to calculate >> this? Is Persistence Length a good measure of the rigidity? TP> These are single chain estimates, returning to what does rigid TP> mean, if you are interested in packing effects then volume TP> calculations might be useful. I don't know what volume type of calculations to which Tom refers, but we (Doros Theodorou and I) found that the molecular volume of (united atom) polymer chains was relatively independent of chain conformation and that the volume of an "all-trans" chain was as good as any other (Mol. Phys., 72(6), 1313-1345).