Hi,
What are the actual differences in internal energies reported in your
output? If they are on the order of .001 or so this is probably safe
to ignore (see e.g. the discussion here:
http://archive.ambermd.org/201401/0010.html). The trajectory format
should have no effect on these results. What happens if you just run
the calculation directly on the DCD files?
-Dan
On Wed, Sep 6, 2023 at 4:30 AM VERONICA MARTIN HERNANDEZ via AMBER
<amber.ambermd.org> wrote:
>
> I'm running a MMPBSA calculation but when I convert the .dcd files to .mdcrd with cpptraj and the ejecute the MMPBSA.py module, In the final results I get the following error:
>
> WARNING: INCONSISTENCIES EXIST WITHIN INTERNAL POTENTIAL
> TERMS. THE VALIDITY OF THESE RESULTS ARE HIGHLY QUESTIONABLE
>
> How can I solve thsi problem without runnig the simulation again?
>
> Thanks in advance
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Received on Thu Sep 07 2023 - 05:30:02 PDT
