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ReaxFF User Manual ReaxFF User Manual Written by Adri van Duin December 2002 E mail duin wag caltech edu Materials and Process Simulation Center Beckman Institute 139 74 California Institute of Technology Pasadena CA 91125 USA Contents 1 General overview 1 1 Concept 1 2 Features 1 3 Performance 1 4 Current force fields 2 Input files 2 1 General remarks 2 2 Mandatory input files 2 3 Optional input files 2 4 Force field optimization input files 3 Output fil |
PDF Manual | ENGLISH |
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