[gmx-users] Rised temperatures

Ing. Vojtěch Spiwok Vojtech.Spiwok at vscht.cz
Tue Apr 8 16:01:01 CEST 2003

Dear Gromacs users/developers
I'm running MD of solvated protein in Berendsen temp.
coupling (tau_t = 0.2) and in Parinello-Rahman presure
coupling. Bond lenghts are constrained. The temperature
of the system is rised (approx 20 K) from ref_t for whole
(1 ns) simulation. Is it normal or is it error / incompatibility
in settings ? Is it possible to reduce it by increasing of
tau_t ?

Vojtech Spiwok
ICT Prague
Czech Republic

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