[gmx-developers] fee value overlow

[Александр Лашков]

Dear Berk Hess, thank you for answering my question. Maybe you should write
about this limitation (700kT) in the program help (gmx energy)?
Sincerely,
Alexander

вт, 8 окт. 2019 г. в 12:22, Berk Hess <hess at kth.se>:

> Hi,
>
> 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.
>
> Cheers,
>
> Berk
>
> 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 (static void fec() 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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