I think you will have to do the deletion after loading. "nonwaterhetatm" is
just too specialized. Are you really saying that on some large systems the
presence of the hetatm will blow memory? Or you mean the ligands don't get
loaded when you use the filter? Why not just load the ligands separately as
a separate model?
On Tue, Jan 11, 2011 at 12:16 PM, Eric Martz <[email protected]>wrote:
> I would like to be able to filter backbone atoms and non-water HETATM
> (ligands and adducts). This would be useful for fitting large
> biomolecules into the default java memory (applet).
>
> A small example is 3d6y, a 2.7A X-ray structure. Asymmetric unit:
> - chains 2 (1 protein, 1 dna)
> - ligands: berberine, glycerol
> - HOH oxygens: 34
>
> Biomolecule 1:
> - chains 4 (2 protein, dna double helix)
> - ligands duplicated
>
> load =3d6y filter "*.ca,*.p,biomolecule 1"
>
> gives me backbone atoms for protein and nucleic, but I have not found
> any way to get the nonwater HETATM. Perhaps a new filter parameter
> could be added, something like
>
> load =3d6y filter "*.ca,*.p,nonwaterhetatm"
>
> or
>
> load =3d6y filter "*.ca,*.p,hetatm,![hoh]"
>
> ????
>
> -Eric
>
>
>
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--
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Professor of Chemistry
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Northfield, MN 55057
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