Hi Lars, Cheers for the reply. Was looking for the code which represents the bond angles- otherwise, yes I'll put in the angles from PRODRG.
Cheers for getting back to me Rob On Fri, 27 Oct 2006, Lars Schaefer wrote: > Hi Robert, > you might want to try out the PRODRG web server > > http://davapc1.bioch.dundee.ac.uk/programs/*prodrg > > Lars > * > Robert d'Rozario wrote: > > >Hi I was wondering if someone could help me :) > > > >I have searched for the angles and the dihedral angles of a sulfonate > >group attached to a CH2-CH3 group. My molecule looks like: > > > > > > O > > " > >(-)O-S-O-CH2-CH3 > > " > > O > > > >I need to know the S-O-CH2 angle and alos the (-)O-S-O-CH2 dihedral > >angle. Also if someone could adivise which gromacs code to use that > >would be more than helpfull. I have looked through the 53A5/6 paper and > >have not found the answer in there so any repsonse would be great! > > > >Thanks > > > >Rob > >_______________________________________________ > >gmx-users mailing list gmx-users@gromacs.org > >http://www.gromacs.org/mailman/listinfo/gmx-users > >Please don't post (un)subscribe requests to the list. Use the > >www interface or send it to [EMAIL PROTECTED] > >Can't post? Read http://www.gromacs.org/mailing_lists/users.php > > > > > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > -------------------------------------------------------------------------------- > Received: by biop.ox.ac.uk (MX V4.2 AXP) with SITE; Fri, 27 Oct 2006 12:36:46 > +0100 > Received: from relay6.mail.ox.ac.uk by nutmeg.biop.ox.ac.uk (MX V4.2 AXP) with > SMTP; Fri, 27 Oct 2006 12:36:46 +0100 > Received: from elvira.its.uu.se ([130.238.164.5]) by relay6.mail.ox.ac.uk with > esmtp (Exim 4.62) (envelope-from <[EMAIL PROTECTED]>) id > 1GdQ0x-00047o-JS; Fri, 27 Oct 2006 12:36:46 +0100 > Received: by elvira.its.uu.se (Postfix, from userid 204) id D8E3A725; Fri, 27 > Oct 2006 13:36:41 +0200 (MSZ) > Received: from elvira.its.uu.se(127.0.0.1) by elvira.its.uu.se via virus-scan > id s301064; Fri, 27 Oct 06 13:36:30 +0200 > Received: from xray.bmc.uu.se (xray.bmc.uu.se [130.238.41.195]) by > elvira.its.uu.se (Postfix) with ESMTP id 6FFC9204; Fri, 27 Oct 2006 > 13:36:20 +0200 (MSZ) > Received: from xray.bmc.uu.se (localhost.localdomain [127.0.0.1]) by > xray.bmc.uu.se (Postfix) with ESMTP id 111C424081; Fri, 27 Oct 2006 > 13:36:18 +0200 (CEST) > Received: from elvira.its.uu.se (elvira.its.uu.se [130.238.164.5]) by > xray.bmc.uu.se (Postfix) with ESMTP id 4FBDE2407B for > <gmx-users@gromacs.org>; Fri, 27 Oct 2006 13:36:12 +0200 (CEST) > Received: by elvira.its.uu.se (Postfix, from userid 204) id 25BEC203; Fri, 27 > Oct 2006 13:36:12 +0200 (MSZ) > Received: from elvira.its.uu.se(127.0.0.1) by elvira.its.uu.se via virus-scan > id s301062; Fri, 27 Oct 06 13:36:08 +0200 > Received: from emailer.gwdg.de (emailer.gwdg.de [134.76.10.24]) (using TLSv1 > with cipher EDH-RSA-DES-CBC3-SHA (168/168 bits)) (No client > certificate requested) by elvira.its.uu.se (Postfix) with ESMTP id > 9F7A4203 for <gmx-users@gromacs.org>; Fri, 27 Oct 2006 13:36:08 > +0200 > (MSZ) > Received: from kalle.mpibpc.gwdg.de ([134.76.212.166]) by mailer.gwdg.de with > esmtpsa (TLSv1:RC4-MD5:128) (Exim 4.60) (envelope-from > <[EMAIL PROTECTED]>) id 1GdNNw-00022C-QS for > gmx-users@gromacs.org; Fri, 27 Oct 2006 10:48:17 +0200 > _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
