Mark.Abraham at anu.edu.au
Sun Feb 26 06:18:02 CET 2012
On 26/02/2012 3:58 PM, dina dusti wrote:
> Dear Gromacs Specialists,
> My total time for simulation is 600000 ps (600 ns) because I work with
> MARTINI coarse-grained force field and this time is enough for my system,
Different observables converge over different time scales. The
autocorrelation time of potential energy in a fine-grained force field
is around 1ps, but that of the kinetic energy is very much shorter.
Atomic positions normally much longer.
> but when I do g_analyze -ee, I take this warning:
> Warning: tau2 is longer than the length of the data (864000)
> the statistics might be bad
> Should I increase the total time of simulation but this time is enough?!
We don't have any information with which to judge - and ultimately you
will need to make this decision yourself.
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