[gmx-users] GROMOS vs. GROMACS

[Berk Hess]

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.

Berk.


_________________________________________________________________
Chat with friends online, try MSN Messenger: http://messenger.msn.com