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Re: [ESPResSo] Non-cubic simulation box
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From: |
Olaf Lenz |
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Subject: |
Re: [ESPResSo] Non-cubic simulation box |
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Date: |
Tue, 04 Mar 2008 17:03:01 +0100 |
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User-agent: |
Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.8.1.1) Gecko/20061214 SUSE/1.99.1-38.1 Thunderbird/2.0b1 Mnenhy/0.7.4.0 |
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Post scriptum:
As a colleague of mine has correctly commented, not all algorithms
implemented in ESPResSo do actually support non-cubic, rectangular
systems. In particular, the current implementation of the P3M algorithm
for electrostatics does not allow for non-cubic systems.
However, extending the P3M implementation to be able to handle generic
rectangular systems should be possible without too much effort.
Best regards
Olaf Lenz
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