Thank you for your reply, integrate the rdf can only provide the average hydration number, but I want to calcualte the dependence of hydration on the time, namely the number of water molecules within the some radii around the solute.
In your mail: >From: David van der Spoel <[EMAIL PROTECTED]> >Reply-To: >To: [EMAIL PROTECTED], Discussion list for GROMACS users <gmx-users@gromacs.org> >Subject: Re: [gmx-users] a problem about the residence >Date:Fri, 11 Apr 2008 03:56:28 +0200 > >[EMAIL PROTECTED] wrote: > > Hi all, > > I want to calculate the water number in the hydration shell around > > the > > solute, but I am not clear about the way to do it with the tools in gmx.I hope > > someone will gieve a hand?Thank you in advance! > > > g_rdf. > > > > > > > > > _______________________________________________ > > gmx-users mailing list gmx-users@gromacs.org > > http://www.gromacs.org/mailman/listinfo/gmx-users > > Please search the archive at http://www.gromacs.org/search before posting! > > 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 > > > -- > David van der Spoel, Ph.D. > Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University. > Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755. > [EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se > _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! 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
