David,
My conclusion so far is that trr file must be used for
rerun (we learn
every day, isn't it fabulous !)
and I do not see the bug you pointed out but probably
due to the system
I run !!
Well, that sounds like good news.
If we accept to not understand why you got a different
result, yes. At least I can rerun my simulations with more
confidence !!
I am not surprised that the reduced precision
trajectories give you
big energy differences with -rerun. LJ and bonded
energies are very
sensitive to the distances between atoms.
It's possible the reason you didn't see the bug with 3.2
was that your
box size is the same for both of your tpr files and your
original
trajectory, in which case this would cause no problems
(the bug was
that mdrun failed to update the box sizes from the
trajectory rather
than the tpr file, but if the box sizes are the same
this would make
no difference).
The box is not the same, I choose it different to check !
But ok, I happy that it works that way but I still wonder
why !!
Thanks for your time,
Best
XAvier
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