[gmx-users] re: LJ potential for Heme iron ???
feenstra at chem.vu.nl
Wed Oct 29 08:55:06 CET 2003
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.
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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