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Re: [ccp4bb]: Generating hydrogens
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Perkins Lorna wrote:
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> Hi,
>
> I am trying to generate the hydrogen atoms for a 1.2A data set. Although
> HGEN allows the protein hydrogen atoms to be generated, it does not do this
> for the water molecules. Does anyone know of a way in which these hydrogens
> can be generated? Alternatively does anyone know the name of the library
> used in HGEN, and can it be edited to include the hydrogens in water?
>
> Many thanks for any suggestions
>
> Lorna Perkins
refmac5 generates hydrogens for waters also (with 0 occupancy) but does not
optimise their positions using hydrogen bonds or electron density. So all waters
with hydrogens will have one orientation.
You can do it adding following keywords
MAKE HYDR ALL
MAKE HOUT Yes
Regards
Garib
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Garib N. Murshudov, Chemistry Department, University of York, U.K.
Tel: Home +44 (1904) 42 62 87, work: +44 (1904) 43 25 65
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