Sure enough, I just checked the source code and none of the KE terms
are added into the total - oops. Opening up a GitHub issue to remind
me to fix it.
https://github.com/Amber-MD/cpptraj/issues/646
Thanks for the report.
-Dan
On Mon, Nov 19, 2018 at 1:02 PM Veenis, Andrew Jay <ajv6.psu.edu> wrote:
>
> Hello,
>
>
> When the energy command is used in cpptraj, the last column in the output file is titled [total]. However, the values of this column correspond to just the total potential energy, not the total energy (kinetic + potential energies). The Amber18 user manual also describes this last column as representing the total energy (pg. 652). Just letting the community know.
>
>
> Thanks,
>
>
> Drew
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Received on Mon Nov 19 2018 - 10:30:03 PST
