From chemistry-request@server.ccl.net Fri Apr 19 08:38:11 2002 Received: from albert.unito.it ([130.192.119.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3JCcAj01856 for ; Fri, 19 Apr 2002 08:38:11 -0400 Received: (from root@localhost) by albert.unito.it (8.12.2/8.12.2) id g3JCc294026117 for chemistry@ccl.net; Fri, 19 Apr 2002 14:38:02 +0200 Received: from unito.it (fpc24.pharm.unito.it [130.192.116.24]) by albert.unito.it (8.12.2/8.12.2) with ESMTP id g3JCc2Er026076 for ; Fri, 19 Apr 2002 14:38:02 +0200 Message-ID: <3CC01008.D07CDCD6@unito.it> Date: Fri, 19 Apr 2002 14:39:36 +0200 From: Giuseppe Ermondi X-Mailer: Mozilla 4.78 [en] (Windows NT 5.0; U) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Charge and Force field parametrization X-scanner: scanned by Inflex 1.0.9 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi CCL, I am working with Autodock and GROMACS and I am looking for articles, reviews or other material regarding two subjects: 1) how can evaluate charge distribution for molecules or groups like heme in order to obtain reasonable charges (coherent with "classical" sets like Amber or Kollman charges)? Are there any compilations of charges for uncommon groups? 2) how can obtain reasonable parametrization for the same groups? Are there databases available for the more usefull programs? Thank you Regards Giuseppe Ermondi _____________________________________________________________________ For your security, this mail has been scanned and protected by Inflex