On Thu, Sep 18, 2014, James Starlight wrote:
>
> yes both pdb and mol2 (from which lib file have been created) consist of
> the same MOL unit
The thing you need to check is the consistency of the mol2 file with
the library file; in your case, I think it is called ligand.lib.
> > > loadoff /ligand/ligand.lib
I didn't notice this before, but the above statement won't work (doesn't it
give you some sort of "file not found" message? You are asking tleap to load
a file from the directory "/ligand", which almost certainly doesn't exist.
...dac
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Received on Thu Sep 18 2014 - 05:30:02 PDT
