[gmx-users] Lennard jones parameters for metal ions

#SUKRITI GUPTA# SUKRITI002 at e.ntu.edu.sg
Fri Jul 25 13:47:48 CEST 2014

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.




Sukriti Gupta (Ms) | PhD Student | Energy Research Institute @ NTU (ERI at N) | Nanyang Technological University
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