By default, ptraj RMS fits *without* mass weighting. To do mass
weighting, simply add the "mass" keyword. Back a long time ago when testing, carnal
and ptraj give equivalent RMSd results (~1995) and the routines have not
changed significantly since then.
rms first mass out rms.dat .CA
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Received on Tue Jun 15 2004 - 21:53:01 PDT
