<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body text="#000000" bgcolor="#ffffff">
On 10/04/2011 9:41 PM, mohsen ramezanpour wrote:
<blockquote
cite="mid:BANLkTimNexPd1MujGF4b9zjAi4_RM_MpUw@mail.gmail.com"
type="cite">Dear Dr.Mark<br>
<br>
thank you for your attention<br>
How long is enough?<br>
</blockquote>
<br>
For example, when the size of error estimate reported by g_energy is
smaller than the quantity you are trying to observe. That might take
many nanoseconds in the case of observables based on fluctuations of
atomic positions. There've been lots of mailing list threads on this
topic.<br>
<br>
Mark<br>
<br>
<blockquote
cite="mid:BANLkTimNexPd1MujGF4b9zjAi4_RM_MpUw@mail.gmail.com"
type="cite">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 moz-do-not-send="true"
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">
-- <br>
gmx-users mailing list <a moz-do-not-send="true"
href="mailto:gmx-users@gromacs.org" target="_blank">gmx-users@gromacs.org</a><br>
<a moz-do-not-send="true"
href="http://lists.gromacs.org/mailman/listinfo/gmx-users"
target="_blank">http://lists.gromacs.org/mailman/listinfo/gmx-users</a><br>
Please search the archive at <a moz-do-not-send="true"
href="http://www.gromacs.org/Support/Mailing_Lists/Search"
target="_blank">http://www.gromacs.org/Support/Mailing_Lists/Search</a>
before posting!<br>
Please don't post (un)subscribe requests to the list. Use
the www interface or send it to <a moz-do-not-send="true"
href="mailto:gmx-users-request@gromacs.org"
target="_blank">gmx-users-request@gromacs.org</a>.<br>
Can't post? Read <a moz-do-not-send="true"
href="http://www.gromacs.org/Support/Mailing_Lists"
target="_blank">http://www.gromacs.org/Support/Mailing_Lists</a><br>
</font></blockquote>
</div>
<br>
</blockquote>
<br>
</body>
</html>