aiswarya.pa...@gmail.com wrote:
Any idea how can I calculate the residence time of water.
There have been recent discussions on this topic, so please check the archive.
The solution is an external program that one of the users provided; there are no
Gromacs tools that will do this.
-Justin
Aiswarya
------Original Message------
From: Justin A. Lemkul
To: Aiswarya Pawar
To: Gromacs mail
ReplyTo: jalem...@vt.edu
Subject: Re: [gmx-users] Hydrogen existence time
Sent: 24 Aug 2011 5:58 PM
aiswarya.pa...@gmail.com wrote:
Dear Justin,
So what does the hydrogen bond existence state?
The length of time for which a given hydrogen bond exists (i.e. satisfies the
geometrical criteria in the context of some particular partner group).
-Justin
Thanks
------Original Message------
From: Justin A. Lemkul
To: Aiswarya Pawar
To: Gromacs mail
ReplyTo: jalem...@vt.edu
Subject: Re: [gmx-users] Hydrogen existence time
Sent: 24 Aug 2011 5:54 PM
aiswarya.pa...@gmail.com wrote:
Dear all,
Does Hydrogen bond existence in a time frame states the residence time of the
water molecule?
Not necessarily, no.
-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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