Subject: Re: CCL:statistical error in simulations

From: "Dr. Eric P. Wallis" <[email-masked]>
Date: Mon, 27 Nov 1995 13:44:28 +0000

At 06:31 PM 11/24/95 +0100, you wrote:
>Hello everybody!
>
>just a question,
>I'm looking for references about calculation of errors in quantities 
>like RDF, running integration numbers,... obtained by means of MD/MC
>simulations. Can anyone help me?
>
I break up the trajectory into 5 smaller trajectories and calculate the
RDF's and number of first solvation shell neighbors for each of the smaller
trajectories.  Using these 5 subsets, you can calculate the deviation or
error.  This method is similar to the standard way of calculating the error
in the averages obtained from and MD or MC simulation.

Hope this helps

Best regards,
Eric

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* Eric P. Wallis, Ph.D                                            *
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