[gmx-users] polyatomic ion additon by genion

[kinshuk at chem.iitb.ac.in]

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.


Kinshuk
IIT-Bombay
India