[gmx-users] Again DispCorr
A. und B. Nick
ANick at t-online.de
Sun Oct 13 20:49:00 CEST 2002
thanks for your answer.
>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...
I want to allow skewing. In this case: Is it correct to apply the long range correction pressure only in the normal directions ?
>>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)
Thanks again for your help,
Dr. Birgitta Nick
DWI, Veltmanplatz 8
52062 Aachen, Germany
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