On Tue, May 07, 2019, Batuhan Kav wrote:
>However, what I realized is that, the energy terms saved in
>mdout file do not match with the energy values I obtained after running
>cpptraj/energy function.
This is correct. For historical reasons, energy values printed in the
mdout file are one time step ahead of the coordinates saved in the
trajectory files. This explains why you can see "matches" when
ntwx=ntpr=1, but not for other combinations. The statistical properties
of the mdout energies may still be of use; but (as you have found) if
you no longer have the full coordinates, you can't recreate the energies
that correspond to them.
...regards...dac
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Received on Tue May 07 2019 - 06:30:02 PDT
