GROMACS version: 2020.6
GROMACS modification: No
Hi all, this question is similar to another question posted here which hasn’t had any replies: The input for gmx lie?
In summary, gmx lie doesn’t seem to find the ligand-protein interaction energy terms in the specified EDR file. What exactly does gmx lie look for? I’ve specified energygrps = LIG Protein and used -ligand LIG when calling gmx lie, but as in the other post:
Using the following energy terms:
It doesn’t seem to find any energy terms