[gmx-users] monitor distance during simulation

David L. Bostick dbostick at physics.unc.edu
Wed Feb 23 01:06:10 CET 2005


I wish to monitor the distance between two groups during simulation in a
similar way to how it is done when umbrella sampling using the pull code.
That is... I wish to umbrella sample in one dimension using the pull code
and monitor the distance between two groups for each umbrella sampling run
so that I may construct a 2-D histogram from the data.  I wish to obtain
the distance between the two groups without analyzing a trajectory file,
because to sample the system at the same frequency as the pull code would
waste a lot of disk space. Is there a way to do this?


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