thanks, Jason. I guess the trick is to convert my single complex to the
trajectory.
Shashi
On Mon, Feb 25, 2013 at 8:20 PM, Jason Swails <jason.swails.gmail.com>wrote:
> On Mon, Feb 25, 2013 at 4:08 PM, Shashidhar Rao <shashidharr.gmail.com
> >wrote:
>
> > Hello,
> >
> > this may be a silly question - but if I wish to run "MMPBSA.py"
> calculation
> > on a single complex of a protein with a single ligand (as opposed to a
> > trajectory), would the suitable flag be "-y" or something else?
> >
>
> The "input trajectory" can be any format recognized by cpptraj -- PDB,
> mol2, restart, ASCII trajectory with box info, ASCII trajectory without box
> info, NetCDF, dcd, etc.
>
> The reason for this flexibility is because MMPBSA.py uses cpptraj directly
> for snapshot preparation ;).
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
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--
Shashidhar N. Rao
3 SERINA DRIVE
PLAINSBORO
NEW JERSEY 08536 USA
shashidharr.gmail.com
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Received on Tue Feb 26 2013 - 07:00:02 PST
