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.