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Last change
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-initial commit
-Minimum set of files needed from ESPACK SVN repository
-Switch to three tantamount package parts instead of all relating to pcp (as at some time Ralf's might find inclusion as well)
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| 1 | # Project: Molecuilder
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| 2 | #
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| 3 | # heber@ins.uni-bonn.de
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| 4 |
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| 5 | Molecuilder
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| 6 |
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| 7 | ... is a tool that started as a mean to edit pcp configuration files (adding/remvoing groups of atoms, measuring bond lengths and so forth) and has grown into the many-body fragmentation test base of a new method coined BOSSANOVA (Bond Order diSSection in an ANOVA (ANalysis Of VAriance) -like fashion). It spills out configuration files for each fragment and includes joining and analyzing programs, to put together the partial energies and forces of each fragment to the total energy and forces. It allows for a complete Born-Oppenheimer molecular dynamics run.
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| 8 |
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| 9 | INSTALLATION NOTES
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| 10 | ==================
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| 11 |
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| 12 | The following packages are needed
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| 13 | * GCC or alike
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| 14 | * GSL (GNU Scientific Library, available at http://www.gnu.org/software/gsl)
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