[gmx-users] Hydrogen existence time

aiswarya.pawar at gmail.com aiswarya.pawar at gmail.com
Wed Aug 24 16:00:23 CEST 2011


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.

------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.


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