[gmx-users] Hydrogen bond occupancy for the dimer of Acetic Acid
Rasmus "Termo" Lundsgaard
termopeten at gmail.com
Thu Nov 12 15:04:03 CET 2009
I'm trying to calculate the Hydrogen bond occupancy when there is two
hydrogen bonds between same two acetic acid molecules at the same time.
With g_hbond I can get the hbond.ndx giving me "all ocuring hydrogen
bonds" group and the hbmap.xpm gives me the matrix of when these
hydrogen bonds exist for each timeframe...
How can I calculate the occupancy of when two hydrogen bonds exist
between the same two molecules??
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