[gmx-users] energy monitoring

Erik Lindahl lindahl at stanford.edu
Mon Nov 25 18:19:27 CET 2002


>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! :-)))
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...



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