On Fri, Apr 20, 2012, Jan-Philip Gehrcke wrote:
>
> after having created your data file using cpptraj, it contains a 'frame
> number' column and a 'value' colum, right? You now need an automatic
> conversion between 'frame number' and 'time'.
>
> I.e., for instance from
>
> frame value
> 1 3.1415
> 2 1.3337
>
> to
>
> time/ns value
> 0.005 3.1415
> 0.010 1.3337
>
> You can use the data file created by cpptraj and use your favourite
> programming language to do this conversion.
Although there are many ways to skin a cat, awk is what I would use:
awk '{print 0.005*$1, $2}'
will convert from the first format above to the second. [Now we can have a
language war right here on the amber mailing list!]
....dac
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Received on Fri Apr 20 2012 - 13:30:03 PDT
