On Fri, Nov 25, 2005, Vlad Cojocaru wrote:
> I used antechamber to create a prep file from a mol2 file and the
> order of atoms in the output prep file was completely different than
> that in the mol2 file. For some further processing I would like to have
> a prep file with the same order of atoms as the initial mol2 file. Is
> there any way to tell antechamber to do that?
Don't use prepi as an output format; use mol2 instead.
We generally recommed mol2 as a format for antechamber output, even if you
are not worried about atom order. The "prep" formats will probably be retired
in 2008 (although the ability to read existing prepin files will probably last
forever).
....dac
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Received on Fri Nov 25 2005 - 17:53:01 PST
