On Fri, Sep 27, 2013, Wang Chern Hoe (Dr) wrote:
>
> I use taup=20 for a ~ 2-3 ns duration NPT equilibration...
> For the equilibration phase...
> The density continued to increase over 10 ns, so more time is required
> for a full equilibration.
I don't have a particular problem with using such schemes for equilibration.
As I said, I don't have experience with bilayer simulations, and don't know
what you really mean by "rather dramatic change in the box dimensions".
But *at equilibrium*, large values of taup will suppress volume fluctuations,
effectively making the results much more like those from a constant volume
simulation than they should be. It is not possible to know in general how
important the differences between ensembles will be in a given situation.
...dac
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Received on Fri Sep 27 2013 - 05:00:03 PDT
