[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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