I recommend adding your own output routine to the program (sander/pmemd)
to write the desired format directly, after looking at the other file
output routines.
Bill
On 8/27/17 2:41 PM, Jewgeni Starikow wrote:
> Dear all,
>
>
> I have generated an AMBER trajectory with coordinates, velocities and
> forces at every time point. It is readily readable with the standard
> CPPTRAJ routine.
>
> Now, from this point on, how could I write out the relevant data sets
> in some (text or binary) file readable in some straightforward way?
>
> I would greatly appreciate ordering my corresponding output file like
> as follows:
>
> Atom-Nr Time CoordX CoordY CoordZ VelocX VelocY VelocZ
> ForceX ForceY ForceZ
>
> ... ... ... ... ... ... ... ...
> ... ... ...
>
> ...etc., etc., etc. ...
>
> Which set of the CPPTRAJ commands would be most appropriate for the
> above-outlined case?
>
>
> Respectfully yours,
>
> Evgeni B. Starikov
>
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Received on Sun Aug 27 2017 - 16:00:03 PDT
