[gmx-users] preparing new *.itp

Arturas a3arzi at vaidila.vdu.lt
Tue Apr 13 14:29:01 CEST 2004


I'm preparing recidue of compound-I model, i.e. [poprph]Fe=O, and i'm
going it introduce via different molecule name from HEME in a separate
*.itp file.

I've cheked some included *.itp, *.rtp files, like urea and others.
Some files do not use any force constances and other parameters. Why ? 

I have found in literuture the experimental values of kb for Fe=O
bond, only. However, parameters concerning anlgle and dihedral angle
of Fe=O I didn't find. Can use my model in MD simulation without them,
having only defined Fe=O bond streching parameters ?

With best wishes
Arturas Ziemys

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