[gmx-users] energy monitoring

[Erik Lindahl]

Hi,

>
>However, to define a smaller number of groups means to forsee the
>answer, i.e. to know the patterns in the protein that govern the
>substrate binding... I wish we could crack it! :-)))
>
>Ghermes
>
Try to use something like the rerun-setup. The problem with 200 energy 
groups is that
you are separating the energies into 200*201/2 elements to get all 
possible combinations...


Cheers,

Erik