g_mindist -on (with suitable index groups) should also do the trick.
-Justin
Erik Marklund wrote:
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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========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
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jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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