Re: [ESPResSo-devel] Pressure calculation / P3M stress tensor

[Vincent Ballenegger]

Hi,

Le Vendredi 3 Avril 2009 17:38, Christoph Junghans a écrit :
> Christian told in the Schwarzwald, that it is straight forward, but  
> still some work, to derive the formulas. Can one of the P3M experts  
> comment on that?

There is a paper by Philippe Hünenberger on the computation of the pressure 
tensor using the P3M algorithm: JCP 116, 6880.  He comments after the formula 
for the virial that it requires an additional assignment step and an 
additional Fourier transform. He proposes also a "generally excellent" 
approximation to speed up the calculation.

Best regards,
Vincent

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