[gmx-developers] center of mass bug with pulling reference group

Jochen Hub jochen at xray.bmc.uu.se
Tue Apr 27 11:54:40 CEST 2010

>> Thanks a lot Berk,
>> Jochen
> In x-y it should not matter.
> But what might matter is that distances of atoms in the bilayer to the
> pbc atom are larger
> than half the box length, if the pbc atom is in a head group instead of
> in the middle of the bilayer.
Aaahh, not again the bloody pbc_atom... :(( Arrrg, I had this problem 
already 2 years ago, but I forgot, hmpf.  We fixed the script and now 
things are all right. So all my apologies for waisting your time. :) And 
thanks a lot for your help!

Best wishes,


> Berk

Dr. Jochen Hub
Molecular Biophysics group
Dept. of Cell & Molecular Biology
Uppsala University. Box 596, 75124 Uppsala, Sweden.
Phone: +46-18-4714451 Fax: +46-18-511755

More information about the gromacs.org_gmx-developers mailing list