[gmx-developers] fee value overlow

Berk Hess hess at kth.se
Tue Oct 8 11:22:36 CEST 2019


If you obtain inf or -inf you likely provided incorrect input values or 
you are trying to calculate a too large free-energy difference. It means 
you have an energy difference larger than +-700 kT for a point.



On 08/10/2019 07.49, Александр Лашков wrote:
> Dear Developer team, I use gmx energy for calculate EXP-LR for free 
> energy. I use -fee option. In my case I obtained inf or -inf. I think 
> that problem is overflow dE or sum variable (staticvoidfec() in 
> https://github.com/gromacs/gromacs/blob/master/src/gromacs/gmxana/gmx_energy.cpp). 
> May be in this function use fixed point variable or change this code?
> Sincerely, Alexander Lashkov

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