On Wed, Feb 25, 2015 at 7:36 AM, Alessandra Lacetera <
alessandra.lacetera.gmail.com> wrote:
> Thank you Daniel, more or less it was what I was searching for.
>
> The bad thing is that it finds also intramolecular distances and waters (I
> will use grep command to take what I need).
>
> It would be great to have the possibility to specify both masks.
>
> E.G. mask "(:5 <:3.0 :1-4)", where :1-4 is the protein and :5 the ligands
>
You can almost certainly do this using the binary operators. What exactly
are you trying to select? All residues containing an atom within 3
angstroms of the ligand and protein? Do that with:
"(:1-5 < :3)"
All protein residues within 3 angstroms of the ligand? Do that with:
"(:5 < :3.0) & :1-4"
All protein atoms PLUS any other atoms within 3 angstroms of the ligand?
Do that with:
"(:5 < :3.0) | :1-4"
And so on. The mask syntax is incredibly flexible, but admittedly somewhat
opaque.
Hope this helps,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Feb 25 2015 - 05:30:02 PST
