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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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