[gmx-users] DispCorr
Erik Lindahl
lindahl at stanford.edu
Fri Oct 11 04:16:29 CEST 2002
Hi,
>
>Should the following parameter settings result in equal simulation results if all other parameter are equal:
>
>a) DispCorr = EnerPres
> Pcoupl = Parrinello-Rahman
> Pcoupltype = anisotropic
> tau_p = 1
> compressibility = 6e-5 6e-5 6e-5 6e-5 6e-5 6e-5
> ref_ p = 1 1 1 1 1 1
>
You probably don't want any skewing, so the last three (off-diagonal)
elements of ref_p should be 0. It won't change
things significantly, though, since we're talking orders of magnitude...
>
>
>b) DispCorr = Ener
> Pcoupl = Parrinello-Rahman
> Pcoupltype = anisotropic
> tau_p = 1
> compressibility = 6e-5 6e-5 6e-5 6e-5 6e-5 6e-5
> ref_ p = 624 624 624 1 1 1
>
>(I calculated the 624 bar acoording to the formular given in the book of Allen & Tildesley.)
>
Yes, but there might be statistical fluctuations due to rounding errors,
etc., so don't be alarmed if your trajectories aren't identical.
(The average long-time properties should be , though, provided your
calculated value is right)
Cheers,
Erik
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