[gmx-users] Fe+2 not found in forcefield ffG43a1
Miguel Quiliano Meza
rifaximina at gmail.com
Fri Apr 9 22:57:05 CEST 2010
Maybe this question is easy for all, but i have problems, patience please.
I do not have experience with metals, now I have a protein (crystal) with
Fe+2, which is coordinating with three HISTIDINES, one D and two molecules
of water, when I try to run "pdb2gmx" the program tells me "Residue "FE" not
found in residue topology database". I opened the database for forcefield
ffG43a1 and only found FE for heme group. I search other forcefields for
iron+2, but most refer to heme groups. Why? and what happend with Fe+2?
What can i do? I would very grateful if someone gives advices or ideas.
thanks in advance
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