On Fri, Sep 23, 2011, Zachary Davis wrote:
> I am trying to convert a .mol2 into a Gaussian z-matrix, and it works for
> some molecules, but for others I get an error.
>
> antechamber -i file.mol2 -fi mol2 -o file.gzmat -fo gzmat
>
> WARNING: the sequence order of the atoms has some problem, readjust it
I agree that this is not a very helpful error message, but this is also a very
rarely used capability of antechamber. Can you post the mol2 file that fails?
There are several other conversion programs available that also do this; since
this is not needed for Amber calculations, I'm thinking that we might
downgrade this option.
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Sep 25 2011 - 14:30:05 PDT
