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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Received on Mon Feb 25 2013 - 17:30:04 PST
