[gmx-users] polyatomic ion additon by genion

[David van der Spoel]

kinshuk at chem.iitb.ac.in wrote:
> Hi all,
> 
>   I have been trying to simulate peptide in water box with guanidium ion &
> thiocynate ion(SCN-).I tried to add these ion by genion command line by
> simply adding topology information of these ion in ions.itp of gromacs
> library directory but it is not working properly it only adds one atom
> by replacing water molecule it seems that genion is applicable only for
> monoatomic ion.
>   If i have to do simulation with these polyatomic ions with perticular
> salt concentration how do i will perform it.
> 
with genbox. compute number yourself.
> 
> Kinshuk
> IIT-Bombay
> India
> 
> _______________________________________________
> gmx-users mailing list    gmx-users at 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 gmx-users-request at gromacs.org.
> 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.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se