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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 |
User-agent: |
Mozilla/5.0 (X11; U; Linux x86_64; en-US; rv:1.7.12) Gecko/20050921 |
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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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