From chemistry-request;at;server.ccl.net Wed May 15 12:35:08 2002 Received: from estrella.pasteur-lille.fr ([194.254.237.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4FGZ7s16246 for ; Wed, 15 May 2002 12:35:08 -0400 Received: from adelaide.pasteur-lille.fr (adelaide.pasteur-lille.fr [193.49.178.2]) by estrella.pasteur-lille.fr (8.12.1/jtpda-5.4) with ESMTP id g4FGLTlJ002059 for ; Wed, 15 May 2002 18:21:29 +0200 Received: from pasteur-lille.fr (pax-197.pasteur-lille.fr [194.254.248.197]) by adelaide.pasteur-lille.fr (8.11.6/8.11.6/SuSE Linux 0.5) with ESMTP id g4FGYh308256 for ; Wed, 15 May 2002 18:34:43 +0200 Sender: Julien.Michel.,at,.pasteur-lille.fr Message-ID: <3CE28E04.C5D47CE4 $#at#$ pasteur-lille.fr> Date: Wed, 15 May 2002 18:34:12 +0200 From: Julien Michel Organization: IBL UMR8525 Institut Pasteur de Lille X-Mailer: Mozilla 4.76C-SGI [en] (X11; I; IRIX64 6.5 IP30) X-Accept-Language: en MIME-Version: 1.0 To: chemistry -A_T- ccl.net Subject: Efficiency of LIE method References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-MailScanner: Found to be clean Dear all, I am trying to apply the Linear Interaction Energy method to a set of peptides. Unfortunately the method is not very successfull, I have trouble obtaining convergence of the Electrostatic potential. I believe this is because a few residues are charged. I have the impression that increasing the length of the simulation won't help solve the problem. So I'd like to know if there are ways to solve this problem within the context of the LIE method or if the method is not adapted for simulating charged ligands. Julien Michel