On 25/08/2011 12:00 AM, aiswarya.pa...@gmail.com wrote:
Mark,
The residence time equation goes like this-
P(r)= function (N(t) - N(t+r))dt
Where function(x-y) takes the value of 1 when x=y(x not equal to 0 and y not
equal to 0) ie the site occupied and when x not equal to y or both x and y =0.
N(t) index of water molecule found in the hydration site at time t.
So that's the autocorrelation of the existence function. Now you need a
geometric criterion for existence. Note that g_hbond with
well-constructed groups will calculate the autocorrelation of the
existence function for an H-bond. See g_hbond -h.
g_dist, some scripting and g_analyse might be necessary for other criteria.
Mark
Aiswarya
------Original Message------
From: Mark Abraham
To: Aiswarya Pawar
Subject: Re: [gmx-users] Hydrogen existence time
Sent: 24 Aug 2011 6:09 PM
On 24/08/2011 10:31 PM, aiswarya.pa...@gmail.com wrote:
Any idea how can I calculate the residence time of water.
First, seek define what you mean to calculate. If you can't write an
equation down for it, you can't calculate it.
Mark
Sent from my BlackBerry® on Reliance Mobile, India's No. 1 Network. Go for it!
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