[gmx-users] solvent atom numbers
gk237 at cam.ac.uk
Mon Feb 10 20:29:54 CET 2003
i have this little problem with solvent atom numbers. I want to do some
analysis of water molecules (e.g. the lifetime of specific water
molecule(s) close to hydrogen bond ) and so i want to find out which of
the water molecules of the box stay within a certain distance from the
c.o.m of my peptide. Using trjorder, i create a xtc file but with the
rearanged molecules, i can find how many of the water molecules are
within that distance but this doesnt tell me which of the water
molecules of the original run belong to that distance. g_mindist tells
me the number of contacts (and min_distance) but not the atom-number.
So, at the end i am not sure of which atoms (water molecules) to
analyse.I hope this makes sense.
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