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Dear Bernard,<br>
<br>
if it converges to a finite value, your system is a solid (a crystal or
a glass), not a fluid, so it makes no sense to compute the diffusion
coefficient with MD, as the time scale for diffusion in solids are
dictated by defect diffusion, which takes place on a much longer time
scale than a MD simulation. <br>
<br>
NB: The MSD is also printed out (together with the temperature of each
species) in the standard output of cp.x, every iprint. <br>
<br>
Regards<br>
Sandro <br>
<br>
On 30/04/2010 17:28, Bertrand SITAMTZE wrote:
<blockquote cite="mid:527010.46040.qm@web26501.mail.ukl.yahoo.com"
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valign="top">Dear Sandro,<br>
<br>
Thanks very much for giving tangible responses to my questions.<br>
My aim was to compute the diffusion coefficient using the linear
dependence of the MDS(t). Now that it converge to a finite value, how
should I proceed?<br>
<br>
Your help is of great interest for me.<br>
Thanks once again<br>
<br>
****************************<br>
Bertrand SITAMTZE YOUMBI<br>
Laboratory of Material Sciences<br>
Department of Physics<br>
University of Yaounde I-Cameroon<br>
************************************<br>
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<pre class="moz-signature" cols="72">--
Sandro Scandolo, ICTP | <a class="moz-txt-link-freetext" href="http://www.ictp.it/~scandolo">http://www.ictp.it/~scandolo</a>
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