[gmx-users] wrong parametrization of F atom

alexander yakovenko yakovenko_a at ukr.net
Fri Sep 20 18:48:18 CEST 2002

Hi all,
Does you know about wrong parametrization of F atom in ffgmx force field.
I have tested the protein-ligand complex using normal MD 100ps and  than SA  10 ps.
My ligand molecule contain CHF2 group. I have not found any hydrogen bonds for CHF2 group and water around it!
When I change the atom type of F in rtp file to O (Oxygen) before SA I found 4 h-bonds for this group.
Is it correct?
 As I know the F atoms even more active in H-bond binding, than oxygen.
Does anyone has correct force field?

Thank you,

Alexander Yakovenko
Institute of Molecular Biology & Genetic of NAS of Ukraine
acad.Zabolotnogo str. 150
E-mail: yakovenko_a at ukr.net

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