On Thu, Nov 16, 2017, James Kress wrote:
> Is there some part of the Amber documentation that shows how to extract a
> single frame from a trajectory and then use that frame as the -c input for
> another, new MD run?
Use trajin to select the frame you want, e.g.
trajin myfile.nc 492 492 1
will select frame 492. Then use trajout to write this as a restart file:
trajout mynewfile.rst7 restart
This won't have velocities, so you will need to set ntx=1, irest=0, and
use tempi (for example) to choose random velocities appropriate for the
temerature you want.
> trajout frame1000.crd onlyframes 1000
This write the coordinates in "trajectory" format; you want them in "restart"
format.
....dac
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Received on Thu Nov 16 2017 - 19:30:03 PST
