Re: [AMBER] optimization of the ligand

From: Jason Swails <jason.swails.gmail.com>
Date: Thu, 06 Feb 2014 07:49:16 -0500

On Thu, 2014-02-06 at 15:34 +0530, Mary Varughese wrote:
> sir,
>
> I am trying the binding of a ligand on different nucleic sequences. Is
> it reasonable to use the same ligand library files for the different
> binding modes.
>

Yes, it is reasonable. The conformation of a residue from a library
file is only used when no input structure is provided (i.e., when using
the 'sequence' or 'combine' commands). If you load a PDB file with the
ligand residue defined, the coordinates from the PDB file will be used
and the library coordinate files will simply be used to fill in any
missing atoms.

HTH,
Jason

-- 
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Thu Feb 06 2014 - 05:00:03 PST
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