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 > > ------------------------------------------------------------------------------ > This SF.net email is sponsored by Sprint > What will you do first with EVO, the first 4G phone? > Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first > _______________________________________________ > Jmol-users mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/jmol-users > > > ------------------------------------------------------------------------------ > This SF.net email is sponsored by Sprint > What will you do first with EVO, the first 4G phone? > Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first > _______________________________________________ > Jmol-users mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/jmol-users ------------------------------------------------------------------------------ This SF.net email is sponsored by Sprint What will you do first with EVO, the first 4G phone? Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
