[gmx-users] MBAR issue

[Hannes Loeffler]

On Fri, 11 Nov 2016 09:04:35 +0100
gozde ergin <gozdeeergin at gmail.com> 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 an
> error :

You should use the issue tracker of that software
https://github.com/MobleyLab/alchemical-analysis/issues

It's not a Gromacs problem.


> pymbar.utils.ParameterError: Warning: Should have \sum_k N_k W_nk =
> 1.  Actual row sum for sample 0 was 1.307134. 663638 other rows have
> similar problems
> 
> Do you have any idea about the error or anyone here face with this
> error? Thanks in advance.
> Bests regards.