FYI this should now be fixed in the GitHub version.
-Dan
On Mon, Nov 19, 2018 at 1:14 PM Daniel Roe <daniel.r.roe.gmail.com> wrote:
>
> 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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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
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Received on Wed Nov 28 2018 - 08:00:03 PST
