Re: [AMBER] precision in the trajectory files

From: Adrian Roitberg <roitberg.qtp.ufl.edu>
Date: Mon, 02 Feb 2009 09:46:49 -0500

Jenny Iskrenova wrote:
> Dear AMBER,
>
> I am concerned about the precision of the values in AMBER trajectory
> files mdcrd. Since, we are bound to manipulate the coordinates in the
> trajectory file in order to extract any useful information, it seems
> to me that the precision with which the coordinates are output is not
> satisfactory.
"it seems to me that the precision with which the coordinates are output
is not
satisfactory."

Why not ? You would need to give details or a better reason than that.
Do you have particular examples of properties where this has become an
issue for you ?
>
> Is there a way to request higher precision of the numbers in mdcrd? Is
> there a way to request the trajectory files to be binary instead of
> ASCII? I don't mean converting the ASCII files into binary because
> that would not add precision.

Yes, there is a binary output option, via netcdf. Please see the manual.

Adrian

>
> Thank you!
> Jenny Iskrenova
>
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>

-- 
                            Dr. Adrian E. Roitberg
                              Associate Professor
                             Quantum Theory Project
                            Department of Chemistry
                  Senior Editor. Journal of Physical Chemistry
                           American Chemical Society
University of Florida                         PHONE 352 392-6972
P.O. Box 118435                               FAX   352 392-8722
Gainesville, FL 32611-8435                    Email adrian.qtp.ufl.edu
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Received on Wed Feb 04 2009 - 01:18:46 PST
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