[gmx-users] Convergence of systems.

Dallas Warren dallas.warren at monash.edu
Thu Jul 12 10:13:11 CEST 2018

What is important is whether that the property of interest to you has
stabilised into a particular state/value. What time frame that is depends
on the property of interest, temperature will stabilise relatively quickly,
within 1ns, volume can be longer, particularly if there is some
organisation required, but can be 10ns roughly. If organisation of
molecules is required, on a large scale, then you can easily be looked at
100ns, or even more.  And each of those values depends on the size of the
system, the later it is with more atoms present, the longer things will
take to stabilise.

And even once the property has stabilised, the eternal question is "if I
run it for a little longer, will it flip into a more stable state again?"
And can easily see that, something is stable for 10, 20, 50ns then suddenly
it flips into a more stable state.  How long is a piece of string?

Best idea is to monitor the property of interest, track it along the
simulation time. Run it for as long as it is still changing, then run for a
bit longer to ensure it has stabilised.

On Thu, 12 Jul. 2018, 5:19 pm SHYANTANI MAITI, <shyantani.maiti at gmail.com>

> Dear all,
> How to  determine whether the system converges or not in molecular dynamics
> simulation?
> --
> Best regards,
> *Shyantani Maiti*
> --
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