AMBER Archive (2007)

Subject: AMBER: plotdat: Amber Data Plotting Program

From: S. Ravichandran (sravi_at_ncifcrf.gov)
Date: Thu Sep 27 2007 - 09:33:37 CDT

Hi Amber Community:

   My colleague, Dennis Foley, has developed a F90 program, plotdat,
to carry out data parsing and plotting (using GNUPLOT API)
on a Unix/Linux platform.

   We have tested plotdat with several versions of Amber outputs
including Amber 9.0. plotdat provides an automated means of examining
data outputs with real-time plots of user selected data.
It can be used instead of the Perl script/xmgrace procedure described in some
of the Amber tutorials. plotdat will produce a one-time binary database file
containing all the user selected variables (For example, all the
variables between NSTEP and RESTRAINT). On a Xeon-based system, plotdat
took 5.2 sec to build the binary file from Amber
tutorial B3 .out files (heat1.out-heat7.out, equil1.out-equil10.out).

plotdat comes with simple installation script, and only takes
few minutes of user time. Administrative privileges are not needed
to install plotdat. The tar file includes the necessary
libraries. The user determines where plotdat is to be built and installed.
Deinstallation of plotdat requires the removal of the user-chosen
installation directory. More information is provided on the README file
that comes with the installation tar file.

For more information on the software and for downloads, please visit,

   http://ncisgi.ncifcrf.gov/~foleyd

Thanks

S.Ravichandran, Ph.d
Scientist
Advanced Biomedical Computing Center,
National Cancer Institute, Frederick, MD
email: sravi_at_ncifcrf.gov
       foleyd_at_ncifcrf.gov

 

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