Please find attached the input ligand file.
Thanks & Regards
Sneha Rai
Ph.D. Research Scholar
Computational and Structural Biology Lab
Division of Biotechnology
NSIT
On Fri, Sep 2, 2016 at 12:16 PM, Ashutosh Shandilya <izerokelvin.gmail.com>
wrote:
> Send your input ligand file will check with mopac or with the latest
> version.
>
> On 1 September 2016 at 17:59, Sneha Rai <rai.sneha51.gmail.com> wrote:
>
> > Dear Amber users,
> >
> > I am using antechamber to parameterize the ligand, however, I am
> > encountering a problem while using following command. Kindly, suggest
> > possible solution for this problem.
> >
> > antechamber -i LIG.pdb -fi pdb -o LIG.mol2 -fo mol2 -c bcc -s 2
> >
> > Running: /opt/apps/amber/10/openmpi-mkl/bin/bondtype -j full -i
> > ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac
> >
> > Running: /opt/apps/amber/10/openmpi-mkl/bin/atomtype -i
> ANTECHAMBER_AC.AC0
> > -o ANTECHAMBER_AC.AC -p gaff
> >
> > Total number of electrons: 210; net charge: 0
> >
> > Running: /opt/apps/amber/10/openmpi-mkl/bin/mopac.sh
> > Error: unable to find mopac charges in mopac.out
> >
> > Thanks & Regards
> >
> > Sneha Rai
> > Ph.D. Research Scholar
> > Computational and Structural Biology Lab
> > Division of Biotechnology
> > NSIT
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> >
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Received on Fri Sep 02 2016 - 00:30:02 PDT
