On Mon, Jun 22, 2009, Javier Klett wrote:
>
> I need to classify the atom types of a set of pdb files into the
> amber atom type list. For that i used tleab obtaining the "top" and
> "crd" files, and afterwards I used "ambpdb" to reconvert them into pdb
> files with the "supposedly" amber atom types.
PDB files don't contain atom types, just atom names. The atom types are in
the prmtop file. If the molecules aren't too big, you could save them as mol2
format in antechamber -- that format also has atom types in it.
...dac
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Received on Mon Jul 06 2009 - 10:54:57 PDT
