qinghualiao

> ```python > est = alchemlyb.estimators.MBAR.fit(u_nk) > ``` Hello @orbeckst, I tried as what you suggested for MBAR estimation, but it failed. I could get the u_nk, but the estimation...

Thanks @orbeckst, I tried, but I could not plot the overlap matrix due to: pymbar.utils.ParameterError: Warning: Should have \sum_n W_nk = 1. Actual column sum for state 0 was 0.002835....

@orbeckst Thanks a lot for your suggestions! It worked for me, I got a consistent result estimated by other script (TI). My simulation is run by pmemd.cuda of Amber 20....

> Please use alchemlyb instead; alchemical-analysis is no longer maintained and is quite out of date. @davidlmobley Thanks, I will then try with alchemlyb!

Hello, No, I did not fix the issue, then I just stick to TI estimation. All the best, Qinghua On 4/12/22 11:00, tanshy17 wrote: > > hello qinghua， > I...