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Re: [ESPResSo-devel] Pressure calculation / P3M stress tensor
From: |
Vincent Ballenegger |
Subject: |
Re: [ESPResSo-devel] Pressure calculation / P3M stress tensor |
Date: |
Mon, 6 Apr 2009 12:16:27 +0100 |
User-agent: |
KMail/1.9.1 |
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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