On Tue, Apr 14, 2015, loic etheve wrote:
>
> I know that ptraj is not able to create restart with velocities so I
> have to find a way to create a restart file with velocity from a
> trajectory file.Does someone already do this?
Did you save velocities as well as coordinates in (two separate) trajectory
files? If not, and you have only coordinates, then the velocity information
is simply not present.
The recommended way to get restart files at periodic points in a trajectory is
to set ntwr to a negative value. (See the manual).
....dac
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Received on Tue Apr 14 2015 - 04:30:05 PDT
