[gmx-users] clustering "pdb outsiders"

[Nuno R. L. Ferreira]

>
> g_cluster does not require a tpr, you can also supply a pdb file with -s.
>
> But do check the bux report and fix of last week by Roman Affentranger.
> The average rmsd's and the middle structures are reported incorrectly
> by g_cluster, the clustering itself is correct though.
>
> Berk.
>

Thanks by the tip Ghermes, Andrea & Berk. 
Just to stay under the mailing list, I have to use the entries MODEL # and 
ENDMDL, in order for g_cluster to be able to read a pdb trajectory file.

Best regards,
Nuno



-- 
**********************************************
Nuno Ricardo Santos Loureiro da Silva Ferreira
Grupo de Química Biológica 
Departamento Química
Universidade de Coimbra
Portugal
www.biolchem.qui.uc.pt
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"Do not worry about your difficulties in maths.
 I can assure you that mine are still greater."
                                   emc2