AMBER Archive (2008)

Subject: AMBER: hbonds in first solvation shells

From: Ignacio J. General (ijgeneral_at_gmail.com)
Date: Fri Feb 01 2008 - 13:02:30 CST

Dear Amber users:

I am trying to calculate the number of hydrogen bonds between water
molecules in the first two solvation shells around some Cl ions, in a
solution H2O + Cl.
I have tried using a combination of hbond, closest and contact in
ptraj, but to no avail. Can anyone think of a way of doing it? And, if
it's possible, I would like to get the prmtop and mdcrd file of just
ions and solvation shells at the end. Thanks,

Ignacio
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