> both ptraj and carnal can calculate RMSD w.r.t. a reference structure.
Note that carnal does a mass-weighted RMS and ptraj may only
treat all atoms the same (mass=1 as it were).
> I still cannot figure out how to calculate the radius of gyration
> (had the same question a few days ago).
In carnal, define a GROUP and then in OUTPUT TABLE specify groupid%radgyr
Bill Ross
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Received on Tue Oct 28 2003 - 17:53:01 PST
