From: Jan Saam (jan.saam_at_rz.hu-berlin.de)
Date: Tue Nov 25 2003 - 18:30:09 CST
When you are trying to simulate a system using constant pressure then NAMD
requires that all forces, including the ones between fixed atoms are
calculated ("fixedAtomsForces on").
I assume this is somehow due to the the pressure calculation scheme that uses
the atomic virial and kinetic energy.
But couldn't one just take omly the moving atoms into account?
I remember that "fixedAtomsForces on" was not required in former versions of
NAMD. How did it work then?
Does anybody know about this?
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