[gmx-users] Potential or total energy in dhdl files

[Александр Лашков]

Dear gromacs team, you wrote in documentation "This information is needed
for later free energy analysis if the states of interest are at different
temperatures. If all states are at the same temperature, this information
is not needed. ‘potential’ is useful in case one is using mdrun -rerun to
generate the dhdl.xvg file.". But reduced potential used for MBAR analysis
include energy term and pV (for Gibs energy for NPT-ensemble) and chemical
potential (for grand canonical ensemble). All the same, is it necessary or
not necessary to save energy in dhdh files?
Sincerely,
Alexander Lashkov