Changes in README [01a547d:8e463e]
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README
r01a547d r8e463e 1 # Project: Mole cuilder1 # Project: MoleCuilder 2 2 # 3 3 # heber@ins.uni-bonn.de 4 4 5 Mole cuilder5 MoleCuilder 6 6 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/ 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 8 16 9 17 INSTALLATION NOTES … … 14 22 * GSL (GNU Scientific Library, available at http://www.gnu.org/software/gsl) 15 23 * Boost 1.4 or newer 24 25 LINKS 26 ===== 27 [1] http://www.ins.uni-bonn.de/
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