On Thu, Dec 05, 2013, John Smith wrote:
>
> I am trying to align my trajecotry to get an rmsf using ptraj. I managed to
> get rmsf but what I could not do is to align the trajectory to the first
> frame and then claculate the rmsf
It's unclear what you mean by "rmsf". But a command like this should work:
rms first <mask> out rms.dat
The root-mean-square distance of each frame of the trajectory (relative to the
first frame) will appear in the file "rms.dat".
...hope this helps...dac
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Received on Thu Dec 05 2013 - 05:30:04 PST
