RE: [PyMOL] automated H-bond computation & visualization in pyMOL?

[Warren D. <wa...@de...>]

Yes,

dist name, sele1, sele2, mode=3D2

eg.

load $TUT/1hvp.pdb

dist name, solvent, protein, mode=3D2

Cheers,
Warren


--
Warren L. DeLano, Ph.D.                    =20
Principal Scientist

. DeLano Scientific LLC =20
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> -----Original Message-----
> From: pym...@li...=20
> [mailto:pym...@li...] On Behalf Of=20
> Marc Bruning
> Sent: Tuesday, October 18, 2005 5:03 AM
> To: pym...@li...
> Cc: Warren DeLano; Michael Weber
> Subject: Re: [PyMOL] automated H-bond computation &=20
> visualization in pyMOL?
>=20
> hello,
>=20
> is this feature accessible from the command line as well?
>=20
> cheers,
> marc
>=20
> On Monday 17 October 2005 22:16, Warren DeLano wrote:
> > Michael
> >
> > d/l a recent build http://delsci.com/beta
> >
> > and use the "find"->"polar contacts" option under the=20
> objects Action "A"
> > menu in the viewer window.
> >
> > Cheers,
> > Warren
> >
> >
> > --
> > Warren L. DeLano, Ph.D.
> > Principal Scientist
> >
> > . DeLano Scientific LLC
> > . 400 Oyster Point Blvd., Suite 213
> > . South San Francisco, CA 94080 USA
> > . Biz:(650)-872-0942  Tech:(650)-872-0834 . Fax:(650)-872-0273 =20
> > Cell:(650)-346-1154 . mailto:wa...@de...
> >
> > > -----Original Message-----
> > > From: pym...@li...
> > > [mailto:pym...@li...] On Behalf Of=20
> > > Michael Weber
> > > Sent: Monday, October 17, 2005 5:03 AM
> > > To: pym...@li...
> > > Subject: [PyMOL] automated H-bond computation & visualization in=20
> > > pyMOL?
> > >
> > > Hello everybody,
> > > I am new to PyMOL and I have a short question: In pyMOL - is it=20
> > > possible to automatically compute and visualize H-bonds in .PDB=20
> > > files as it is e.g. possible in SWISS-PDB-VIEWER? Maybe=20
> there is a=20
> > > pyMOL script for this purpose? I need such a function for my work=20
> > > with catalytically active RNA molecules (e.g. PDB # 2A2E, 2A64,=20
> > > 1NBS, 1U9S). Would be nice if someone could help me with this=20
> > > problem...
> > >
> > > All the best & thanks in advance,
> > > Michael.
> >
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