[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?
> Thanks
> Pramod
> -- 
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists

Peter C. Lai			| University of Alabama-Birmingham
Programmer/Analyst		| KAUL 752A
Genetics, Div. of Research	| 705 South 20th Street
pcl at uab.edu			| Birmingham AL 35294-4461
(205) 690-0808			|

More information about the gromacs.org_gmx-users mailing list