[gmx-users] Number of hydrogen bonds formed by water in the solvation shell
huafeng at maxwell.compbio.ucsf.edu
Thu Mar 3 04:44:41 CET 2005
I am trying to calculate the number of hydrogen bonds formed by each
water molecule in the solvation shell of a spherical solute. g_hbond
with -shell option only allows me to count the number of hydrogen bonds
formed between donors and acceptors BOTH in the solvation shell. Is
there a hack that I can use to calculate what I want? Thank.
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