Hi,
On Tue, Aug 9, 2022 at 5:25 AM Enrico Martinez via AMBER
<amber.ambermd.org> wrote:
> I could calculate more general properties like temperature, total
So you can get energies from cpptraj with the 'energy' or 'esander'
commands; the former has cpptraj use internal routines to calculate
energy, the latter uses libsander. You can calculate temperature from
your trajectory if you've saved velocity information, just be sure to
supply the same constraint level that was used in the simulation. See
the manual for full details of these commands.
-Dan
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Received on Fri Aug 19 2022 - 07:30:03 PDT
