[gmx-users] fixing HOH

David van der Spoel spoel at xray.bmc.uu.se
Wed Oct 20 09:31:35 CEST 2004

On Sun, 2004-10-17 at 23:03, Alan Wilter Sousa da Silva wrote:
> Hi List!
> I was wondering if pdb2gmx is able to rebuild missing Hidrogens of
> structural waters from cristallographic PDB.
It does add water, and then a proper minimization of the water with
position restraints on the O and the protein should give you the proper
H positions.
> Maybe does it depends on PDB atom nomenclature?
> Thanks for any help.
> Cheers,
> Alan
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

More information about the gromacs.org_gmx-users mailing list