[gmx-users] Max diversity calculation

[Anton Feenstra]

Marc A Ceruso wrote:
> May be you can try to construct a block RMSD matrix (all against all)
> (g_mdmat), cluster it (g_cluster), and select a representative for each
> cluster

Or, simply find the highest value in the matrix, and get the corresponding
pair of structures (use trjconv -s -f -dump <time> -o <time>.pdb).


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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