From epw@ppco.com Mon Nov 27 14:53:26 1995 Received: from charon.ppco.com for epw@ppco.com by www.ccl.net (8.6.10/950822.1) id OAA06039; Mon, 27 Nov 1995 14:49:42 -0500 Received: from ppco.com by charon.ppco.com with SMTP id AA14284 (InterLock SMTP Gateway 3.0 for ); Mon, 27 Nov 1995 13:49:14 -0600 Received: from epwpc.ppco.com by ppco.com (/ ppco.1.0) id AA07911; Mon, 27 Nov 1995 13:49:00 -0600 Message-Id: <9511271949.AA07911@ppco.com> X-Sender: epw@charon.ppco.com X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 27 Nov 1995 13:44:28 +0000 To: Rafael Rodriguez Pappalardo , chemistry@www.ccl.net From: "Dr. Eric P. Wallis" Subject: Re: CCL:statistical error in simulations 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 ******************************************************************* * Eric P. Wallis, Ph.D * * Computational Chemistry Office (918)-661-7956 * * Phillips Petroleum Company FAX: (918) 662-1097 * * 331A PL PRC email: epw@ppco.com * * Bartlesville, OK 74004 Home email: ewallis@galstar.com * *******************************************************************