[gmx-users] Bug ? PBC in g_dist

JPierre duneau at ibsm.cnrs-mrs.fr
Thu Jul 20 13:14:40 CEST 2006

Hi all,

I am studying the fusion of  small aggregates that can occur near the 
crossover point of my PBC. So for measuring distances between two of 
these objects  I have defined  2 groups, each containing several 
monomers. Each time a monomer crosses the wall of the box, g_dist  does 
not consider the periodicity to calculate the correct  COM  of  the 
corresponding aggregate. I got artificial distance fluctuation in the 
measured distance.
Is there a solution to correct this behavior ?

 I use multiple trjconv with PBC treatment to dirty fix that ...



Jean-Pierre Duneau
Université de la Méditerranée
31, che Joseph Aiguier
13420 Marseille
04 91 16 44 85

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