[gmx-users] Hydrogen existence time
aiswarya.pawar at gmail.com
aiswarya.pawar at gmail.com
Wed Aug 24 16:00:23 CEST 2011
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.
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.pawar at 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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