Dear Dr.Mark<br><br>thank you for your attention<br>How long is enough?<br>for example I have run 200 ps for making npt(p=1 bar) for my system (300 nm^3)<br>But the pressure is oscilating so much,and I can't be sure if it has converged or not!<br>
of course its average is approximately 5 bar (at the end of log file)<br><br>Do you have any idea?<br>I know it is not any problem if a quantity is oscilating around it's converged value.<br><br>thanks in advance for your reply<br>
<br><div class="gmail_quote">On Sun, Apr 10, 2011 at 3:09 PM, Mark Abraham <span dir="ltr"><<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div class="im">On 10/04/2011 6:48 PM, mohsen ramezanpour wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear All<br>
<br>
How can I determine the converged value of a simulation?<br>
Because the pressure has big oscilations around it's converging value but it is difficult to determine that value.<br>
</blockquote>
<br></div>
Longer simulations on bigger systems.<br>
<br>
Mark<br><font color="#888888">
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