[gmx-users] converging value

mohsen ramezanpour ramezanpour.mohsen at gmail.com
Sun Apr 10 13:41:28 CEST 2011

Dear Dr.Mark

thank you for your attention
How long is enough?
for example I have run 200 ps for making npt(p=1 bar) for my system (300
But the pressure is oscilating so much,and I can't be sure if it has
converged or not!
of course its average is approximately 5 bar (at the end of log file)

Do you have any idea?
I know it is not any problem if a quantity is oscilating around it's
converged value.

thanks in advance for your reply

On Sun, Apr 10, 2011 at 3:09 PM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:

> On 10/04/2011 6:48 PM, mohsen ramezanpour wrote:
>> Dear All
>> How can I determine the converged value of a simulation?
>> Because the pressure has big oscilations around it's converging value but
>> it is difficult to determine that value.
> Longer simulations on bigger systems.
> Mark
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