Edmund,
No, this kind of technical information isn't documented...
If I recall correctly, when PyMOL hooks fragments together, it
replaces hydrogen with a bond along the existing vectors. In other
words, one fragment is translated so as to fit onto another.
Peptides are a special case because the phi-psi vectors are
fairly well defined. Nevertheless, I wouldn't trust peptide geometries
generated by PyMOL until they've passed through some external
force-field, such as MMFF or Amber/OPLS.
PyMOL is a reasonable builder for defining the covalent scaffold
of peptides and arbitrary small molecules, but it knows nothing about
forces and energies.
Cheers,
Warren
--
mailto:[email protected]
Warren L. DeLano, Ph.D.
Principal Scientist
DeLano Scientific LLC
Voice (650)-346-1154
Fax (650)-593-4020
> -----Original Message-----
> From: [email protected] [mailto:pymol-users-
> [email protected]] On Behalf Of Edmund Kump
> Sent: Thursday, September 18, 2003 8:59 PM
> To: [email protected]
> Subject: RE: [PyMOL] modifying atom coordinates
>
> Yes, but what happens when, for example, I take a lysine residue, and
> connect a glutamine residue? Shouldn't all the atoms have different
> coordinates from when they are stand alone, based on the forces from
> nearby atoms? Does pymol account for this as residues are added, or is
> there a command or wizard which accounts for nearby atomic forces that
I
> would execute after I build my chain?
>
> To give some background to what I'm trying to do, the end goal of my
> project is to modify the forces involved in protien folding. I'm sorry
if
> I'm asking questions that are documented, but I haven't seen anything
that
> answers my question yet.
>
> Much Thanks,
> Edmund
>
>
> On Wed, 17 Sep 2003, Warren L. DeLano wrote:
>
> > Hi Edmund,
> >
> > Actually, PyMOL uses a set of stored coordinates for fragments
> > and residues. They can be found in
$PYMOL_PATH/data/chempy/fragments.
> > The files have .pkl extensions, which stands for pickled chempy
model.
> > These files can be viewed directly in PyMOL, or can be introspected
by
> > unpickling them in a Python interpreter.
> >
> > Cheers,
> > Warren
> >
> > --
> > mailto:[email protected]
> > Warren L. DeLano, Ph.D.
> > Principal Scientist
> > DeLano Scientific LLC
> > Voice (650)-346-1154
> > Fax (650)-593-4020
> >
> > > -----Original Message-----
> > > From: [email protected] [mailto:pymol-users-
> > > [email protected]] On Behalf Of Edmund Kump
> > > Sent: Wednesday, September 17, 2003 3:49 AM
> > > To: [email protected]
> > > Subject: [PyMOL] modifying atom coordinates
> > >
> > > Greetings,
> > >
> > > I am interested in modifying how pymol generates the coordinates
of
> > > atoms in a peptide chain as you add residues to it. I am an
> > > undergraduate math student, so my knowledge in this area is in the
> > > range of "nothing". I would assume that this would be in the
bonding
> > > or editor modules, but so far I haven't found what I'm looking
for. In
> > > what Chempy or Pymol module(s) can I find the code that determines
> > > these coordinates?
> > >
> > > Thanks,
> > > Edmund Kump
> > > [email protected]
> > > Applied Mathematics and Statistics
> > > SUNY Stony Brook
> > >
> > >
> > >
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> >
>
>
>
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