[gmx-users] barium ion simulation
Peter C. Lai
pcl at uab.edu
Sun Dec 2 22:13:55 CET 2012
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 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
> gromacs and charmm27 ff?
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Peter C. Lai | University of Alabama-Birmingham
Programmer/Analyst | KAUL 752A
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