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
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Feb 04 2009 - 01:18:46 PST
