Or g_hbond -contact. Undfortuntely there are still issues with g_hbond
at the moment. Version 4.0.x seem to work better.
XAvier Periole skrev 2011-02-21 11.37:
g_dist
On Feb 21, 2011, at 11:32 AM, Olga Ivchenko wrote:
Dear Gromacs Users,
I would like to know if there is in gromacs an option how to
calculate how many contacts has a certain atom i(n a molecules of
interest) with water during the whole MD simulations (or at each step
of MD).
Please could you advice me on this?
best,
Olga
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