[gmx-users] occupancy

David van der Spoel spoel at xray.bmc.uu.se
Wed Jun 19 18:32:07 CEST 2002

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 
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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