[gmx-users] converging value

Mark Abraham Mark.Abraham at anu.edu.au
Sun Apr 10 13:57:12 CEST 2011

On 10/04/2011 9:41 PM, mohsen ramezanpour wrote:
> Dear Dr.Mark
> thank you for your attention
> How long is enough?

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.


> for example I have run 200 ps for making npt(p=1 bar) for my system 
> (300 nm^3)
> 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 
> <mailto: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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