On Mon, Nov 14, 2016, jojartb.jgypk.u-szeged.hu wrote:
> Created a new atom named: C12 within residue: .R<LA 1>
> Created a new atom named: H2R within residue: .R<LA 1>
This means that the pdb file you are loading has an atom named "C12" in
residue 1. But the library file for residue "LA" does not have such an atom
name.
Try this: after you load the libraries, type "list" at the tleap prompt, to
see the list of residues that tleap knows about. Then type "desc LA.1" to see
the list of atom names inside the LA residue. That should help in debugging.
Of course, if "LA" is not in the list of known residues, you would have to
work on finding out why.
...dac
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Received on Mon Nov 14 2016 - 05:00:03 PST
