Free energy calculations analysis

[kexul]

GROMACS version: 2021
GROMACS modification: Yes/No

Hi, I’m using gromacs to do free energy calculation, here is my result analysed by alchemical-analysis :

I’ve tried use more lambda window, but the overlap value seems not ideal enough.

Could someone give some suggestions to improve my result? Thanks!

[kexul]

I’ve found some clues here. Hope it helps someone encountered the same problem. Overlap matrix issues · Issue #101 · MobleyLab/alchemical-analysis · GitHub