> Is there anything special that has to be taken in consideration
> when
> using the "Arrange waters around protein" extension? I have at
> least
> one case where waters which were already "around the protein" are
> moved... ONTO the protein, that is, breaking Pauli exclusion
> principle :-(
I guess you just discovered PaulE's inclusion principle...
Well, I assume the waters were not on a symmetry related protein before.
I actually just did a quick test and it seems to be spacegroup dependent
(in another H32 structure I get waters following PaulE's principle,
others appear to be fine). So, appears to be a bug... We'll have a look.
B
***************************************************
Dr. Bernhard Lohkamp
Assistant Professor
Div. Molecular Structural Biology
Dept. of Medical Biochemistry and Biophysics (MBB)
Karolinska Institutet
S-17177 Stockholm
Sweden
phone: (+46) 08-52487673
fax: (+46) 08-327626
email: [log in to unmask]
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