vdwGeometricSigma for OPLS in NAMD 2.6b1 Release

From: Joshua D. Moore (jdmoore_at_unity.ncsu.edu)
Date: Wed Aug 10 2005 - 18:59:45 CDT


I wanted to thank everyone for adding OPLS support in the latest release
of NAMD.

However, only the geometric combining rule for sigma is added, right?
OPLS-AA uses the geometric combining rule for both sigma and epsilon,
which I have altered thanks to Ben Roberts in the LJTable.C file. Thanks
again Ben! Is it possible to add an option (vdwGeometricEpsilon or
similar) for the geometric combining rule for epsilon as well?

Furthermore, some may wish to use the Lorentz-Berthelot mixing rules for
interactions between unlike atoms in different molecules. These use the
arithmetic mean for sigma and the geometric mean for epsilon. Would it be
possible to add this? I have not investigated this much, especially with
OPLS, but it is just a related thought.


Joshua Moore

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