[gmx-users] occupancy

[David van der Spoel]

On Tue, 18 Jun 2002, Valentin Gogonea wrote:

>Hi fellows,
>
>I run pdb2gmx on myoglobin (1A6M). and got the following warning message:
>
>WARNING: there were 0 atoms with zero occupancy and 407 atoms with
>          occupancy unequal to one (out of 1574 atoms). Check your pdb 
>file.
that means that the crystallographers have refined the structure with
partial occupancy, i.e. they are not sure the atoms are there all the
time. These atoms may also have high B-factors, and/or have multiple
different conformations in the pdb file.

Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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