Hi,
I looked into the mailing list and I found that there is a method where one
uses g_hbond -contact -ac option to calculate the autocorrelation function of a
contact pair and then integrate the autocorrelation function to get the
correlation time. I guess the correlation time is the residence time. Is it ?
Sanku
From: Justin A. Lemkul jalem...@vt.edu
To: Discussion list for GROMACS users gmx-users@gromacs.org
Sent: Tue, July 12, 2011 9:13:20 PM
Subject: Re: [gmx-users] residence time calculation
Sanku M wrote:
Hi ,
I am planning to calculate the residence time of a counter-ion near the
charged head group of surfactant. I was wondering whether some one can suggest
how one can calculate residence time in gromacs?
A similar topic was just discussed a few hours ago. Please check the archive.
-Justin
--
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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