----- Original Message -----
From: oguz gurbulak <gurbulako...@yahoo.com>
Date: Friday, June 18, 2010 21:36
Subject: [gmx-users] a query about analysis
To: gmx-users@gromacs.org
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mso-paper-source:0;} div.WordSection1 {page:WordSection1;} --> > Dear All,
I study on molecular dynamics simulations of organic molecules. I want to
learn that Is there an excel-like program that accepts more data set ( for
instance output info for 5000 records ) in order to make analysis ? Could you
please give me some suggestions about this issue ?
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Excel is best at a small number of fixed data sets, or where you have the
resources to build some kind of automated import mechanism and the capacity to
program custom analysis functions as required. However running some magic macro
to import and analyze your data simply doesn't scale to 5000 data sets. Were
you to go to all that trouble, you may as well use a tool more suited to the
task. Serious numerical work is more often done in R, S, SPSS, Matlab or such,
simply because Excel is a generic tool and will not be able to support all
specialized needs. Excel's default plot formats are particularly unsuited to
scientific needs.
GROMACS provides a large number of command-line tools, which can do most tasks
most users want to do. Learning to write simple shell scripts to loop over
whatever is creating your 5000 records is a very worthwhile investment for
future running and analysis of calculations. gnuplot or xmgrace are desirable
plotting tools in this context, though you should check the GROMACS wiki for
more suggestions.
Mark
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