[gmx-users] Occupancy warning

Zhiguo Liu zgliu at iris3.simm.ac.cn
Fri Mar 19 10:52:01 CET 2004

Dear gmx-users ,
     When I did pdb2gmx to my homology protein models, I always received the warning
  WARNING: there were 620 atoms with zero occupancy and 0 atoms with
         occupancy unequal to one (out of 2139 atoms). Check your pdb file.
Do I always have to check my pdb file to get rid of this warning message? I don't want to optimize my structure too much, for this may change some essential features from the template protein. Or I can just leave it alone?

Best Regard!
                                 Zhiguo Liu
                                 Chinese Academy of Science
                                 zgliu at iris3.simm.ac.cn

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