[gmx-users] Non-integral nb of d.o.f. ?
David van der Spoel
spoel at xray.bmc.uu.se
Thu Mar 28 16:34:21 CET 2002
On Thu, 28 Mar 2002, Marc Baaden wrote:
>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 ..
Yes, but we have to subtract a bit for stopping center of mass motion (3
in total) and that get's divided equally over all d.o.f.
>Also, why is this information only printed when you use PME ?
This I don't know...
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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