Re: [AMBER] about setting iwrap

From: Daniel Roe <>
Date: Tue, 24 Jun 2014 09:27:59 -0600

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.


On Tue, Jun 24, 2014 at 9:04 AM, kirtana S <> 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
> _______________________________________________
> AMBER mailing list

Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Tue Jun 24 2014 - 09:00:03 PDT
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