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

[Alessandra Villa]

HI,

On Tue, Dec 3, 2019 at 3:56 PM Александр Лашков <alashkov83 at gmail.com>
wrote:

> 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?
>

You do not need the  mdp option "dhdl-print-energy"  if you are performing
free energy calculation at one temperature.

Best regards
Alessandra



> Sincerely,
> Alexander Lashkov
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