On Wed, May 25, 2011, Jorge Iulek wrote:
> Dr. Case, it would not be reasonable to compare energies between
> dynamics with different versions of the program, right?
Amber energies haven't changed (for the same prmtop file), so you should not
in general see any problems in comparing energies computed with different
versions of the code.
As an example, the energies in standard benchmarks (such as JAC) have not
changed since before Amber 4.1 (1995), when we moved to the current smooth
particle-mesh-Ewald scheme. See "a trip down memory lane", at the bottom of
the main page at
http://ambermd.org.
....dac
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Received on Thu May 26 2011 - 02:00:03 PDT
