[gmx-users] GROMOS vs. GROMACS

Berk Hess gmx3 at hotmail.com
Fri Mar 1 14:00:45 CET 2002

Even Nose-Hoover will not give exactly the right temperature
in a water simulation with cut-off's.
For Nose-Hoover to work correctly, the system should be
conservative. But the whole problem with cut-off's is that
they produce heat (which is non-conservative). Thus even with
Nose-Hoover couling the temperature will probably be slightly
too high.

But again, I wouldn't worry about this, since the errors in
the forcefield are larger than the slight temperature difference.


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