Dear Denis,
You can better prepare xyz file from mol2 file and use that for
charge calculation.
I hope in that way you will get proper ordering of atoms.
Abhi
On Sat, Dec 1, 2012 at 8:47 AM, Liu Denis <cndenis.gmail.com> wrote:
> Dear Amber members:
> I use antechamber and GAUSSIAN to fit the charge for ligand. However,
> the input format of GAUSSIAN does not contain the atom name, Converting the
> PDB file to GAISSIAN input file and converting back using antechamber cause
> a disorder of the atom name. I have to rename each atom in the ligand after
> charge fitting, which is time consuming. How can I make this
> job automatically?
>
> Best Regards!
>
> Denis
>
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Ravi Tripathi
c/o Dr, Nisanth n Nair
Research Scholar
Department of chemistry
IIT Kanpur
contact me- 9648768062
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Received on Fri Nov 30 2012 - 20:30:02 PST
