On Tue, Aug 9, 2011 at 6:03 PM, David Cantu <cantudav.amber.gmail.com>wrote:
> Dear Amber Users and Developers,
>
> Is there a way to convert a mol2 file of a molecule into an Amber PREP
> file?
> This to later load only the parameters (but not coordinates)of the molecule
> on tleap.
>
An amber prep file and a mol2 file are, for all intents and purposes,
identical, only the mol2 is a more general format that is ultimately more
useful.
Note that the only "parameters" that the prep and mol2 file contain are the
partial atomic charges of each atom (and it defines where there *are* bonds,
but not what those bonds are like).
However, to do what you ask, you can use leap:
RES = loadmol2 my.mol2
saveamberprep RES my.prep
HTH,
Jason
> Thanks,
>
> David
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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue Aug 09 2011 - 15:30:04 PDT
