Oliver's Au atoms have an occupancy of 0.00 as well, although I don't know
if they started that way or not.
-Tom
On Wed, Jul 14, 2010 at 9:59 AM, Alexander Rose <[email protected]
> wrote:
> Hi,
>
> ----- Ursprüngliche Mail -----
> > Von: "Thomas Stout" <[email protected]>
> > An: [email protected]
> > Gesendet: Mittwoch, 14. Juli 2010 18:47:54
> > Betreff: Re: [Jmol-users] faulty output of write('PDB')
> > Based on your output (below), it looks like Jmol is also altering the
> > Occupancy from 1.00 to 0.00????
> > -Tom
> >
>
> indeed and I didn't do anything more then write()
>
>
> btw: I experienced this for 11.8.25 and 12.0.RC24
>
>
> >
> >
> >
> >
> > On Wed, Jul 14, 2010 at 9:14 AM, Alexander Rose <
> > [email protected] > wrote:
> >
> >
> > Hi,
> >
> > there is a mistake in the write('PDB') output:
> >
> > ATOM 1 N LEU A 1 -20.262 -10.014 -0.741 1.00 45.64 N # original pdb
> > atom line
> > ATOM 2 CA LEU A 1 -20.917 -11.314 -0.405 1.00 45.20 C
> >
> > ATOM 1 N LEU A 1 -20.262 -10.014 -0.741 0.00 45.63 N # after jmol
> > write('PDB')
> > ATOM 2 CA LEU A 1 -20.917 -11.314 -0.405 0.00 45.20 C
> >
> >
> >
> http://bmerc-www.bu.edu/needle-doc/latest/atom-format.html#pdb-atom-name-anomalies
> > http://www.wwpdb.org/documentation/format32/sect9.html#ATOM
> >
> > the atom name must be located in column 13-16 and column 13 & 14
> > contain the _right justified_ atomic symbol. However, jmol left
> > justies it.
> >
> >
> > Alex
> >
> >
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