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  • README

    r8e463e r01a547d  
    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/
    8 removing groups of atoms, measuring bond lengths and so forth), grew forth into
    9 a many-body fragmentation test base of a new method coined BOSSANOVA (Bond
    10 Order diSSection in an ANOVA (ANalysis Of VAriance) - like fashion). It spilled
    11 out configuration files for each fragment and included joining and analyzing
    12 programs, to put together the partial energies and forces of each fragment to
    13 the total energy and forces. Since then it has evolved into a complete toolbox
    14 for creating molecular systems and worlds.
    15 
     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.
    168
    179INSTALLATION NOTES
     
    2214* GSL (GNU Scientific Library, available at http://www.gnu.org/software/gsl)
    2315* Boost 1.4 or newer
    24 
    25 LINKS
    26 =====
    27 [1] http://www.ins.uni-bonn.de/
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