Re: [gmx-users] barium ion simulation

You should ask the CHARMM forum to see if anyone there has derived Ba2+ parameters that can then be converted to gromacs. On 2012-12-02 02:31:27PM -0600, ram bio wrote: > Dear Gromacs Users, > > I am trying to simulate a protein in lipid bilayer with a barium ion > binding pocket in it, with Char

[gmx-users] barium ion simulation

Dear Gromacs Users, I am trying to simulate a protein in lipid bilayer with a barium ion binding pocket in it, with Charmm27 FF in gromacs 4.5.4. I found that barium ion is not included under charmm27 ff ions.itp. I was wondering if there is any way to simulate protein with barium bound using grom