[gmx-users] Equilibration

Dallas Warren dallas.warren at monash.edu
Wed Sep 13 00:48:15 CEST 2017

That ultimately depends on what physical property you are hoping to
show is at "equilibrium".  For example, see
https://twitter.com/dr_dbw/status/907735156382777344 for how
temperature, total energy, volume, density and pressure change with
time for an example system.  Pressure and temperature you don't see
any trends, since those happen in rapid time frames so they have
reached equilibrium very rapidly, <<1ns.  You can see that
density/volume have a change during first 10ns, then things settle
down, so they have reached equilibrium within 10ns.  Total energy has
a slight downward trend, but it is difficult to see for sure. Then if
you look at a different property, say solvent accessible surface area,
see https://twitter.com/dr_dbw/status/907736554939891712, then you can
see that by the end of the 50ns it may have reach equilibrium, but
there is insufficient data to say for sure.

Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
When the only tool you own is a hammer, every problem begins to resemble a nail.

On 13 September 2017 at 05:15, ÁLVARO RODRIGO RUIZ FERNÁNDEZ
<arruiz at ug.uchile.cl> wrote:
> Dear users,
> I need to demonstrate that my box is in equilibrium. What is the maximum
> slope of the energy or the volume in function of time to demosntrate it? .
> Or exist anothe parameter to follow. Thank you very much.
> --
> *Dr. Álvaro  Ruiz  *
> *Physicochemical Molecular LaboratoryDepartamento de QuímicaFacultad de
> CienciasUniversidad de Chile*Mobile: +56-9-51178101
> Office: +56-2-9787443
> arruiz at ug.uchile.cl
> --
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