From chemistry-request ^at^ server.ccl.net Thu Jul 27 05:47:50 2000 Received: from mail-d.bcc.ac.uk (mail-d.bcc.ac.uk [144.82.100.24]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA21189 for ; Thu, 27 Jul 2000 05:47:49 -0400 Received: from ucl.ac.uk (actually host chlorine.chem.ucl.ac.uk) by mail-d.bcc.ac.uk with SMTP (XT-PP) with ESMTP; Thu, 27 Jul 2000 10:47:36 +0100 Sender: mb #at# ucl.ac.uk Message-ID: <398012BA.B81973E4 #at# ucl.ac.uk> Date: Thu, 27 Jul 2000 11:45:14 +0100 From: Michael Brunsteiner Organization: University College London X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX64 6.5 IP30) X-Accept-Language: en MIME-Version: 1.0 To: "Xiang(Simon) Wang" CC: CHEMISTRY ^%at%^ ccl.net Subject: CCL: Re: Dielectric in Charmm References: <397F537A.6C76C8CD:~at~:chem.ufl.edu> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit "Xiang(Simon) Wang" wrote: > > Dear CCLers, > > When setting up the dielectric constant in charmm, what's the difference > between [ EPS real ] and [ E14Factor real ]? i believe that E14Factor only applies to 1-4 interactions, i.e. interactions between atoms in the same molecule separated by three bonds ... however, it is questionable to set these parameters to a value other than one anyway ... i'd always let EPS = E14Factor = 1.0 and use Ewald summation. mic =========================================================== Writing software is more fun than working. ---------------------------------------- Michael Brunsteiner Centre for Theoretical and Computational Chemistry University College London 20 Gordon Street, London WC1H 0AJ, U.K. mailto:m.brunsteiner[ AT ]ucl.ac.uk http://www.unet.univie.ac.at/~a8805193 ----------------------------------------