CCL: adding hydrogens

["debjani roy\(Chattopadhyay\)" <debjani_2k2**yahoo.com>]

 Hi,

The program "gwh" ( Amber) sets positions of water hydrogens onto
 water oxygen positions present in PDB files. It is done by optimizing simple
 electrostatic interactions (check Amber manual for
 details).

USAGE

gwh [-p <prmtop>] [-w <water.pdb>]
 [-c] [-e] < input_pdb_file
> output_pdb_file

Hope this
 helps,
-Debjani
 
---------------------------------------------------------------------------------------------------------------------

"Max
 Porrini mozz76(0)gmail.com" <owner-chemistry|-|ccl.net>
 wrote:
>  Hi all
> Does anybody know how I can add
>  hydrogens to a system?
> I've downloaded the pdb file of a enzyme and there
>  aren't hydrogen atoms
> (for instance the water molecule is formed only by the
>  oxygen).
> I'd like to saturate my system with the missing hydrogens. 
> Any
>  tips will
>   be very appreciated.
> thanks a lot
> MP
>  
>

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