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Re: [ESPResSo] local pressure tensors


From: Ulf Schiller
Subject: Re: [ESPResSo] local pressure tensors
Date: Wed, 22 Aug 2007 10:11:12 +0200
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Hi Ben, hi all,

Benedict Reynolds wrote:
> I'm planning on committing changes that involve the calculation of local
> pressure tensors.
[snip]
 > Any thoughts?

I agree very much. I had some thoughts in this direction during my
diploma thesis. Maybe you can get some ideas from section 4.3 of the
thesis. The following references might also be useful:
- - Hendrik Heinz, Wolfgang Paul and Kurt Binder: Local Pressure Tensor in
Computer Simulations of Molecular Systems
- - Tamio Ikeshoji: Molecular Dynamics Simulation and Local Quantities

Choosing cuboid bins and the IK-contour for the integration path,
weighted by the fraction that passes through the bin, is a reasonable
and common choice (if I remember correctly).

Cheers,
Ulf

- --
Ulf D. Schiller   *   Room 1.404   *   Phone +49 6131 379-481
Max Planck Institute for Polymer Research
Theory Group
D-55128 Mainz, Germany                   50° 0' N, 008° 16' E
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