[gmx-developers] [gmx-users] Wrong Nose-Hoover integrator

Michel Cuendet michel.cuendet at isb-sib.ch
Fri Dec 7 12:53:47 CET 2007


To maybe conclude this old thread about calculating the temperature
within a leap-frog scheme, a little paper just came out :-)



Berk Hess wrote:
> If the (say correct) half step temperature of 300 K gives a full  
> step temperature
> of 297.8 K, this means that the actual temperature of all water  
> simulations
> done with Gromacs is 2.2 K too high as we couple the full step  
> temperature
> to 300 K. It is even worse for my 4 fs water runs, which are 9 K  
> too high.

Michel Cuendet, Ph.D
Molecular Modeling Group
Swiss Institute of Bioinformatics
CH-1015 Lausanne, Switzerland

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