AMBER: HB dynamics in water and Ion solvation free energies

From: Ioana Cozmuta <>
Date: Tue, 22 Jul 2003 15:09:41 -0700 (PDT)

Hi amber users,

I have two questions:
1. What is the way to characterize the dynamics of formation and breaking
of HB in water. Is there a way to analyze a trajectory files and obtain
such information?

2. What is the best way to estimate absolute free energies of hydration
for a given ion (the way defined by Aqvist): Delphi, Gibbs, ...which

Thank you,

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Received on Tue Jul 22 2003 - 23:53:01 PDT
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