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  • README

    r01a547d r8e463e  
    1 # Project: Molecuilder
     1# Project: MoleCuilder
    22#
    33# heber@ins.uni-bonn.de
    44
    5         Molecuilder
     5        MoleCuilder
    66
    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.
     7... is a tool that started as a mean to edit pcp configuration files (adding/
     8removing groups of atoms, measuring bond lengths and so forth), grew forth into
     9a many-body fragmentation test base of a new method coined BOSSANOVA (Bond
     10Order diSSection in an ANOVA (ANalysis Of VAriance) - like fashion). It spilled
     11out configuration files for each fragment and included joining and analyzing
     12programs, to put together the partial energies and forces of each fragment to
     13the total energy and forces. Since then it has evolved into a complete toolbox
     14for creating molecular systems and worlds.
     15
    816
    917INSTALLATION NOTES
     
    1422* GSL (GNU Scientific Library, available at http://www.gnu.org/software/gsl)
    1523* Boost 1.4 or newer
     24
     25LINKS
     26=====
     27[1] http://www.ins.uni-bonn.de/
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