subject:"\[gmx\-users\] MBAR issue"

Re: [gmx-users] MBAR issue

2016-11-11 Thread Hannes Loeffler

On Fri, 11 Nov 2016 09:04:35 +0100 gozde ergin wrote: > Dear all, > > I follow James Barnett tutorial of “Methane Free Energy of Solvation” > however I use betaine molecule other than methane. In order to > analyse the data I use alchemical_analysis.py code however I get

[gmx-users] MBAR issue

2016-11-11 Thread gozde ergin

Dear all, I follow James Barnett tutorial of “Methane Free Energy of Solvation” however I use betaine molecule other than methane. In order to analyse the data I use alchemical_analysis.py code however I get an error : pymbar.utils.ParameterError: Warning: Should have \sum_k N_k W_nk = 1.