Hello Amber community,
In the course of my simulation I've created several NetCDF trajectories
containing both the positions and velocities of the atoms (mdvel=-1).
Unfortunately, when I try to combine the trajectories into one trajectory,
trajout strips off the velocities. My cpptraj script is akin to the
following:
parm protein.prmtop
trajin round1.mdcrd
trajin round2.mdcrd
trajout combined.mdcrd netcdf
I've tried this on both the latest cpptraj 13.22 and the recently released
cpptraj 14.0. Both recognize that the original mdcrds have velocities, but
neither one outputs them into the final trajectory. Am I missing a trajout
directive or is such a feature not supported for when outputting whole
trajectories?
Thank you,
Eugene Yedvabny
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Received on Sat Apr 19 2014 - 11:30:02 PDT
