[gmx-users] Non-integral nb of d.o.f. ?
baaden at smplinux.de
Thu Mar 28 12:25:54 CET 2002
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 ?
Dr. Marc Baaden - Laboratory of Molecular Biophysics, Oxford University
mailto:baaden at smplinux.de - ICQ# 11466242 - http://www.marc-baaden.de
FAX/Voice +49 697912 39550 - Tel: +44 1865 275380 or +33 609 843217
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