Thanks!
On Tue, Aug 9, 2011 at 5:13 PM, Jason Swails <jason.swails.gmail.com> wrote:
> 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
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Aug 09 2011 - 20:00:04 PDT
