AMBER Archive (2009)

Subject: Re: [AMBER] precision in the trajectory files

From: Adrian Roitberg (roitberg_at_qtp.ufl.edu)
Date: Mon Feb 02 2009 - 08:46:49 CST

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_at_qtp.ufl.edu

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