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Hi,
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thanks for your answer.
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>You probably don't want any skewing, so the last three (off->diagonal)
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>elements of ref_p should be 0. It won't change
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>things significantly, though, since we're talking orders of magnitude...
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I want to allow skewing. In this case: Is it correct to apply the long range correction pressure only in the normal directions ?
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>>b) DispCorr = Ener
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>> Pcoupl = Parrinello-Rahman
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>> Pcoupltype = anisotropic
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>> tau_p = 1
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>> compressibility = 6e-5 6e-5 6e-5 6e-5 6e-5 6e-5
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>> ref_ p = 624 624 624 1 1 1
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>>
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>>(I calculated the 624 bar acoording to the formular given in the >book of Allen & Tildesley.)
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>Yes, but there might be statistical fluctuations due to rounding errors,
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>etc., so don't be alarmed if your trajectories aren't identical.
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>(The average long-time properties should be , though, provided your
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>calculated value is right)
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>Cheers,
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>Erik
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Thanks again for your help,
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Gitta
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-----
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Dr. Birgitta Nick
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DWI, Veltmanplatz 8
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52062 Aachen, Germany
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