What procedure will be better? Freeze or position restrain? Anthony
On Monday 01 May 2006 7:17 am, Anthony Cruz wrote: > On Friday 28 April 2006 12:02 pm, David van der Spoel wrote: > > Anthony Cruz wrote: > > > Hi: > > > I want to make a simulation of a small pepetide in a box of water but I > > > want to freeze or restrain the movement of all water molecules that > > > have a distance grater that 3 A from the protein surface. Right know > > > the water that are within 3 A of the protein, have a different residue > > > name (SHL) and the other water molecules have the normal resname (SOL) > > > How I could do the restrain??? > > > > use make_ndx to make an index file and freeze all SOL > > I have the index but how I used to freeze all SOL?? > > > > Thanks. > > > > > > Anthony > > > _______________________________________________ > > > 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 _______________________________________________ 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