On Tue, Sep 29, 2009 at 07:00:55PM +0530, ram bio wrote: > Dear Gromacs users, > > I have a modelled protein whose net charge is +12.69, and I would like to
excellent. now you neutralize it by adding 12 Cl- ions, and then check the periodic table for an ion that has a charge of -0.69. if you can't find one, I suggest you have a look at the topology of your protein. presumably you have a wrong terminus definition that leaves you with a non-integer residual charge. cheers, marc _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://lists.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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
