[gmx-users] g_dist

Kay Gottschalk kay.gottschalk at physik.uni-muenchen.de
Mon May 22 17:30:29 CEST 2006

Hi there,

we are doing a pulling simulation and want to monitor the distance  
between two atoms during pulling. Using g_dist the distance is  
calculated between all mirror images of the periodic boundary  
conditions, and the minimal distance is calculated. In our case, this  
is uncomfortable, since the distance should be monotonically  
increasing, but since after approximately half of the simulation one  
atoms starts to become closer to the mirror image in the next box, it  
looks as if the distance is decreasing. Is it possible to switch off  
the pbc condition in g_dist? I didn't find it in the manual or the  
user list.

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