[gmx-users] problem with free energy calculations

chris.neale at utoronto.ca chris.neale at utoronto.ca
Thu Feb 8 08:51:34 CET 2007

Hi David Mobley,

could you please clarify your "Nose-Hoover defect" comment or ref it please?
Also, somehow I missed it.. what others do you agree with? Are you  
referring to comment of berk Hess? If so, then Berk: are you  
suggesting that multiple tc_grps here is inappropriate? Why so?

> I agree with others that you should be using sd (Langevin). This is
> the only thermostat currently in GROMACS that actually gives you the
> correct distribution of kinetic energies without other known defects
> (Nose-Hoover has known defects, for example)

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