[gmx-users] errors on restart with tpbconv
gianluca_santarossa at fastmail.fm
Thu May 18 16:41:53 CEST 2006
Florian Haberl wrote:
> if the run died before wrting out a complete frame you have to restart from
> the last complete frame.
I agree :), but is there a way to check out automatically the last
If, as I think, ener.edr is written after (or less frequently than)
traj.trr, than traj.trr has equal or more frames than ener.edr.
Therefore, why gromacs reads traj.trr before ener.edr? And why it
computes the last frame from traj.trr?
I really don't understand how to overcome the problem. I think there
should be a way to directly compute the last useful frame. Or to update
the energy files more frequently, therefore minimizing the loss of data.
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