How to Calculate the linear interaction energy

There is a bug in gmx lie starting from gromacs 2018 or 2019. It will be fixed in 2022.

You are affected by the bug if, in the ouput xvg file (lie.xvg), you see exactly the same value on each line. For instance:

         0     48.5812
        50     48.5812
       100     48.5812
       150     48.5812
       200     48.5812

(Though the value can be different for different system)

If this is the case, the results obtained are incorrect.

If it is necessary for you to perform LIE analysis at this time, you can use the recently released 2022 beta 2. You do not need to perform the simulation again, just use the fixed gmx lie program contained in this version.

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