[gmx-users] GROMOS vs. GROMACS

Berk Hess gmx3 at hotmail.com
Thu Feb 28 16:37:33 CET 2002

Indeed, there is an error in Gromos, where the temperature is
partially calculated at time t-delta_t/2 and partially at time t.
This inconsistency makes the temperature in a simulation with water
and cut-off's in Gromos seems right, while it is actually to high.
Gromacs gives the correct temperature.


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