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

Berk Hess hess at cbr.su.se
Tue Apr 27 11:56:50 CEST 2010

Jochen Hub wrote:
>>> 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,
> Jochen
This is a nasty issue that we should really try to automate.
The problem is that I am not sure if there is a unique, good solution
that would work in 99% of the cases.


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