[gmx-users] average coordinates

[K.A. Feenstra]

Bert de Groot wrote:
> quantix1 at gmx.de wrote:
> 
>>Hi Gromacsers,
>>
>>is there a tool around which can calculate the average coordinates
>>from a trajectory? Of course this would not be a structure of a
>>molecule, but I'd like to pick the frame with the structure closest
>>to the average and use that as reference to compute the rmsd
>>changes over time.
> 
> 
> you can (ab)use g_rmsf -ox for that

Or g_covar (which is quite slow).


-- 
Groetjes,

Anton
  ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Vrije Universiteit Amsterdam |
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