From chemistry-request ^%at%^ server.ccl.net Fri Dec 20 13:18:57 2002 Received: from antivirus1.its.rochester.edu ([128.151.57.50]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gBKIIui31922 for ; Fri, 20 Dec 2002 13:18:57 -0500 Received: from antivirus1.its.rochester.edu (localhost [127.0.0.1]) by antivirus1.its.rochester.edu (8.12.4/8.12.4) with ESMTP id gBKIIuLQ002045 for ; Fri, 20 Dec 2002 13:18:56 -0500 (EST) Received: from mail.rochester.edu (mail1.ats.rochester.edu [128.151.224.31]) by antivirus1.its.rochester.edu (8.12.4/8.12.4) with SMTP id gBKIIunf002042 for ; Fri, 20 Dec 2002 13:18:56 -0500 (EST) Received: from frenkel.chem.rochester.edu (frenkel.chem.rochester.edu [128.151.195.84]) by mail.rochester.edu (8.12.4/8.12.1) with ESMTP id gBKIIp8W009387 for ; Fri, 20 Dec 2002 13:18:51 -0500 (EST) Content-Type: text/plain; charset="us-ascii" From: wei Reply-To: weiz%!at!%mail.rochester.edu Organization: university of rochester To: chemistry -A_T- ccl.net Subject: help for NAMD Date: Fri, 20 Dec 2002 13:16:19 -0500 User-Agent: KMail/1.4.1 MIME-Version: 1.0 Message-Id: <200212201316.19267.weiz-: at :-mail.rochester.edu> Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id gBKIIvi31923 Dear all: When I use NAMD to run the equilibration of a small system. it keep saying: "Warning: Not all atoms have unique coordinates." and "Warning: xxx margin violations detected during timestep xxx." but I checked the coordinates file and everything looks fine. could anybody tell me what is wrong? regards wei