From ravishan@swan.wcc.wesleyan.edu Mon Apr 25 09:31:24 1994 Received: from swan.wcc.wesleyan.edu for ravishan@swan.wcc.wesleyan.edu by www.ccl.net (8.6.4/930601.1506) id IAA15421; Mon, 25 Apr 1994 08:52:12 -0400 Received: by swan.wcc.wesleyan.edu (AIX 3.2/UCB 5.64/4.03) id AA15544; Mon, 25 Apr 1994 08:48:52 -0400 Date: Mon, 25 Apr 1994 08:48:52 -0400 Message-Id: <9404251248.AA15544@swan.wcc.wesleyan.edu> From: "G. Ravishanker" To: vkitzing@sunny.mpimf-Heidelberg.mpg.de Cc: iyengar@qtp.ufl.edu, CHEMISTRY@ccl.net In-Reply-To: <9404251108.AA22991@sunny.mpimf-Heidelberg.mpg.de> (vkitzing@sunny.mpimf-Heidelberg.mpg.de) Subject: Re: CCL:helix dipole Hi If you have a set of charges qi, on atomic centers (xi,yi,zi), for i=1,natom, isn't it simpler to transform the coordinates to the principal axis system and do: dx = sum over all atoms qi*xi dy = sum over all atoms qi*yi dz = sum over all atoms qi*zi D = sqrt(dx**2 + dy**2 + dz**2) Ravi **************************************************************************** * Ganesan Ravishanker Ph: (203) 344-8544 Ext. 3110 * * Coordinator of Scientific Computing, Fax:(203) 344-7960 * * Adjunct Associate Professor(Dept. of Chem.) * * Wesleyan University e-mail:ravishan@swan.wcc.wesleyan.edu * * Middletown, CT 06459. * ****************************************************************************