It's not required to do either, although it is recommended to do both,
especially iwrap=1 (wrap coordinates) with ioutfm=0 (ASCII trajectories) to
prevent coordinate overflow ('****' in your trajectory/restart files). In
addition I recommend ntxo=2 (NetCDF restart format).
You can certainly get ASCII trajectories with PMEMD or SANDER (ioutfm=0),
but I do not recommend this since the ASCII trajectory format has less
precision, is slower to process, and is far more error-prone in general. If
you need the trajectory in ASCII format later on you can always convert
from NetCDF with cpptraj.
-Dan
On Tue, Jun 24, 2014 at 9:04 AM, kirtana S <skirtana4.gmail.com> wrote:
> Dear Amber Users,
>
> I want to know is it always required to set either ioutfm=1 or iwrap=1.
> Can I obtain an ASCII trajectory while using pmemd.
>
> Thanks
> Kirtana
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> http://lists.ambermd.org/mailman/listinfo/amber
>
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Tue Jun 24 2014 - 09:00:03 PDT
