On Tue, Sep 27, 2011, Chidambar Kulkarni wrote:
> I am trying to generate .mol2 file from a .pdb
> file for an organic molecule containing 192 atoms. The sqm seems to run
> properly but the .mol2 file is not created. The command used to run the job
> is given below.
>
> $AMBERHOME/exe/antechamber -i ABC.pdb -fi pdb -o xyz.mol2 -fo mol2 -c bcc -s
> 2
>
> >From the sqm.out file it seems that the geometry is converged and the
> calculation is complete. Can anyone help me to understand what is the error
> and how to overcome it.
No, not without more information that might allow us to reproduce the
problem. You don't even say whether any other files were created, or whether
there were any other messages. 192 atom is a lot, but probably achievable,
since you say sqm finished correctly.
....dac
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Received on Tue Sep 27 2011 - 05:00:03 PDT
