Qiao Baofu wrote:
If I understand correctly, only the coordinate information can be saved
in .xtc. That means, all other informations, velocity, force, etc,
can't be reconverted into .trr again.
Yes. Loosely speaking, the xtc format stores only the changes in
position, which requires only low precision since the positions don't
change much from step to step and so conserving space. Since the
velocities and forces can change radically, there's no advantage to be
gained here.
Mark
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