From chemistry-request -x- at -x- ccl.net Tue Nov 25 11:18:41 2003 Received: from real.cyf-kr.edu.pl (real.cyf-kr.edu.pl [149.156.2.10]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAPGI9NL005775 for >ccl.net>; Tue, 25 Nov 2003 11:18:10 -0500 Received: from kinga.cyf-kr.edu.pl (kinga.cyf-kr.edu.pl [149.156.2.32]) by real.cyf-kr.edu.pl (8.11.6/8.11.6) with ESMTP id hAPGHgg26105 for >ccl.net>; Tue, 25 Nov 2003 17:17:42 +0100 X-RAV-AntiVirus: This e-mail has been scanned for viruses on host: real.cyf-kr.edu.pl Received: (from mykrol.,at,.localhost) by kinga.cyf-kr.edu.pl (8.9.3/8.9.3) id RAA10907; Tue, 25 Nov 2003 17:17:41 +0100 (MET) Date: Tue, 25 Nov 2003 17:17:41 +0100 (MET) From: Marcin Krol >cyf-kr.edu.pl> To: chemistry<>ccl.net Subject: Polarization in proteins Message-ID: >kinga.cyf-kr.edu.pl> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.0 tests=USER_AGENT_PINE version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear All, I am interested in calculating polarization effects (changes in partial charges) on conformational changes in proteins. I know that there are many potentials for polarizable water (and other small molecules) models but I am looking for a (preferably free) program/forcefield that uses electonegativity equalization method and is parametrized for proteins. I would also be grateful for any links to relevant papers. Thank you in advance marcin