[gmx-users] Lennard jones parameters for ions

Justin Lemkul jalemkul at vt.edu
Fri Jul 25 13:48:40 CEST 2014

On 7/25/14, 7:39 AM, #SUKRITI GUPTA# wrote:
> Dear Gromacs users,
> I wanted to simulate metal ions in gromacs. For Fe+2, I have lj potential parameters already defined in OPLSAA forcefield, so I wanted to know if I want to add FE+3 in my simulation, then the LJ parameters for it will be different from that of Fe+2 or same?
> I thought it will be same because vander waals radii is defined for a element and not ion, hence it will be same for Fe or Fe+2 or Fe+3.

In any force field, LJ and electrostatic terms are parametrized to balance in 
some way that produces some physically sensible behavior.  Given the extremely 
high charge density of Fe2+ and Fe3+, I see no reason to think that the LJ 
parameters for one would be the same as for the other.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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