[gmx-users] re: LJ potential for Heme iron ???

[Anton Feenstra]

nk yx wrote:

> But the LJ parameters(C6 and C12,respectively) for iron(FE) were set to 
> zero in both Gromacs and Gromos force fields.
> I generate my top file using PDB2GMX command and Gromacs force field.
> Would you be so kind to give me the LJ parameters if you have them.

I never checked the actual LJ parameters of Fe. If they are zero, I
don't have any other ones to give you, I'm afraid. But the heme and iron
do behave properly as far as I can see, as do ligands bound close to it.


-- 
Groetjes,

Anton
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|  _   _  ___,| K. Anton Feenstra                                     |
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