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ZERO_FREE_ENERGY

NAME
ZERO_FREE_ENERGY - Set up input for zeroing the accumulated free energy averages.

SYNOPSIS
ZERO_FREE_ENERGY

DESCRIPTION
The presence of this command in the input establishes that the weighted averages of the free energy differences (see Eq. 6.28) are reset, i.e., the averages accumulated in a previous simulation are discarded in the new one.

EXAMPLES
ZERO_FREE_ENERGY
A SGE simulation is performed by resetting the averages of the free energy differences (weight factors).

DEFAULTS
The absence of the ZERO_FREE_ENERGY command in the input implies that the estimates of the free energy differences performed during the simulation are accumulated to those of a previous simulation.


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procacci 2021-12-29