> The crd file (mdcrd, amber trajectory, written at intervals specified by
> ntwx) doesn't contain velocities, unless you specifically specify this by
> setting ntwv=1.
That causes the velocities to be written to the mdvel file.
But I doubt ptraj knows how to combine mdcrd+mdvel to produce
restrts (since mdvel writing is unusual).
Beyond that, both mdcrd and mdvel have less precision than restrt,
so even if you had both and combined them to produce a restrt, it
wouldn't be as good as a normal restrt, and some equilibration
could be desireable.
Bill
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Received on Fri Oct 14 2011 - 17:30:04 PDT
