[gmx-users] Rised temperatures

Christoph Freudenberger christoph.freudenberger at chemie.uni-ulm.de
Tue Apr 8 17:04:00 CEST 2003

Ing. Vojtěch Spiwok wrote:
> 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 ?

Do you use different temperature groups for protein and solvent?
This is important. Check the manual about it (p. 24).

Christoph Freudenberger
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785

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