From: Felipe Merino (felipe.merino_at_mpi-dortmund.mpg.de)
Date: Thu Nov 12 2015 - 03:33:05 CST
The coordinates and box information are stored in the dcd file, so
creating restarts for that should not be a problem. However, the
velocities cannot be recovered from the trajectory itself. So unless you
specifically saved a velocity trajectory you won't have the vel file and
therefore will need to re-assign velocities from scratch. Depending on
what you want from the trajectory, that might not be an appropriate restart.
On 12/11/15 09:45, sunyeping wrote:
> Dear all,
> A NAMD simulation can be continued from where it break. But
> would it be possible to continue a simulation from any snapshot of a trajectory?
> In another word, could it be possible to prepare the .coor, .vel, and
> .xsc extend files from any timestep from the trajectory?
> Best regards.
> Yeping Sun
> Institute of Microbiology, Chinese Academy of Sciences
-- Felipe Merino Max Planck Institute for Molecular Physiology Department of Structural Biochemistry Otto-Hahn-Str. 11 44227 Dortmund Phone: +49 231 133 2306
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