[AMBER] Correction needed for output of energy action command in cpptraj

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From: Veenis, Andrew Jay <ajv6.psu.edu>
Date: Mon, 19 Nov 2018 18:02:18 +0000

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 - 10:30:02 PST