[gmx-users] wrong parametrization of F atom

[alexander yakovenko]

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
03143
acad.Zabolotnogo str. 150
Kiev
Ukraine
______________________________________________
E-mail: yakovenko_a at ukr.net