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[ESPResSo] Dihedral potential
From: |
Axel Arnold |
Subject: |
[ESPResSo] Dihedral potential |
Date: |
Mon, 21 Jan 2008 13:57:05 +0100 |
User-agent: |
KMail/1.7.1 |
Hi all,
I have just commited a generalized version of the dihedral potential that
works for arbitrary phase shifts. However,
THE DEFINITION OF THE DIHEDRAL PHASE SHIFT HAS CHANGED!
Previously it was a factor that could only take values +-1, now it is the
angle of one of the minima. If you want to run old scripts without changing 1
into 0 or -1 into -[PI], then you can simply use the switch OLD_DIHEDRAL,
which restores the previous behavior. Be aware that this switch might
disappear later!
Axel
--
Dr. Axel Arnold
Fraunhofer Institute for Algorithms and Scientific Computing (SCAI)
Schloss Birlinghoven
53754 Sankt Augustin
Germany
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