ye
thanks again- the problem was exactly in the name of the residues from the
input mol2 file and that defined in the lib file so now it works perfect.
Please don’t close this topic mb some additional questions will be appeared.
Best wishes,
James
2014-09-18 14:10 GMT+02:00 David A Case <case.biomaps.rutgers.edu>:
> 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 - 07:00:03 PDT
