From chemistry-request@server.ccl.net Sat Jan 11 11:05:11 2003 Received: from mailer.gwdg.de ([134.76.10.26]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h0BG5B410343 for ; Sat, 11 Jan 2003 11:05:11 -0500 Received: from vrlab03.mpibpc.gwdg.de ([134.76.211.99] helo=mpi-bpc.mpg.de) by mailer.gwdg.de with esmtp (Exim 3.33 #13) id 18XO8D-0007YM-00; Sat, 11 Jan 2003 17:05:09 +0100 Message-ID: <3E2040B3.4070605@mpi-bpc.mpg.de> Date: Sat, 11 Jan 2003 17:05:07 +0100 From: Vlad Cojocaru User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.0.1) Gecko/20020823 Netscape/7.0 X-Accept-Language: en-us, en, ro MIME-Version: 1.0 To: amber , CCL Subject: electrostatic potential calculations Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Does anyone know a freeware for calculating the electrostatic potential distribution on macromolecule (something like DelPHI). As far as I know Delphi is not free. Thanks a lot, vlad -- Vlad Cojocaru Max Planck Institute for Biophysical Chemistry Department: 060 Am Fassberg 11, 37077 Goettingen, Germany tel: ++49-551-201.1389 e-mail: Vlad.Cojocaru@mpi-bpc.mpg.de home tel: ++49-551-9963204 From chemistry-request@server.ccl.net Sat Jan 11 11:43:37 2003 Received: from mescalin.tbi.univie.ac.at ([131.130.44.61]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h0BGha411041 for ; Sat, 11 Jan 2003 11:43:37 -0500 Received: from localhost (svrci@localhost) by mescalin.tbi.univie.ac.at (8.11.6/8.11.2) with ESMTP id h0BGhXC17910; Sat, 11 Jan 2003 17:43:33 +0100 Date: Sat, 11 Jan 2003 17:43:33 +0100 (CET) From: Andreas Svrcek-Seiler To: Vlad Cojocaru cc: amber , CCL Subject: Re: electrostatic potential calculations In-Reply-To: <3E2040B3.4070605@mpi-bpc.mpg.de> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, > Does anyone know a freeware for calculating the electrostatic potential > distribution on macromolecule (something like DelPHI). As far as I know ...yes, MEAD is free (get it from ftp://ftp.scripps.edu/pub/electrostatics/ ) ->cool program suite, very flexible, easy to use and fortran-free (!), but sparsely documented. an alternative might be apbs ( go to http://agave.wustl.edu/apbs/), which is still beta but looks promising (I've compiled but not really tried it). I hope that helps, good luck Andreas -- ))))) ((((( ( O O ) -------oOOO--(_)--OOOo----------------------------------------------------- o Wolfgang Andreas Svrcek-Seiler o (godzilla) svrci@tbi.univie.ac.at .oooO Tel.:01-4277-52733 ( ) Oooo. -------\ (----( )-------------------------------------------------------- \_) ) / (_/