[gmx-users] Non-integral nb of d.o.f. ?

[Marc Baaden]

Hi,

doing some test-runs with PME vs Cutoff I noticed that
in the PME runs' grompp output I get this:

[...]
Number of degrees of freedom in T-Coupling group Protein is 6168.85
Number of degrees of freedom in T-Coupling group DMPC is 23156.45
Number of degrees of freedom in T-Coupling group HOH_SOL_Na_Cl is 97332.70
[...]

with non-integral numbers of d.o.f., which I do not understand ?
(The sum of those is integral though !) D.o.f. should always be
countable in integers, shouldn't they ..

Also, why is this information only printed when you use PME ?

  Marc

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 Dr. Marc Baaden - Laboratory of Molecular Biophysics, Oxford University
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