Subject: Re: CCL:statistical error in simulations

From: TOPPER ROBERT <[email-masked]>
Date: Mon, 27 Nov 1995 12:22:50 -0500 (EST)

> 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?
> 
> Best regards,
> 
> Rafael

I found the following references helpful:

Straatsma, Berendsen and Stam, Mol. Phys. 57(1), 89 (1986);
Allen and Tildesley, Computer Simulation of Liquids.

You might also like to have a look at a paper of mine:
Topper and Truhlar, J. Chem. Phys. 97, 3647 (1992).

I hope this helps -
best, rqt

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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!
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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