[gmx-users] wrong parametrization of F atom

[David]

On Fri, 2002-09-20 at 18:48, alexander yakovenko wrote:
> 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?

there is a recent paper by the Alan Mark group about trifluoroethanol.
Check http://md.chem.rug.nl
> 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
> 
> 
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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