AMD analysis tool is a python package to analysis the simulation results of Accelerated Molecular Dynamics Simulation (AMD) using reactive force field (ReaxFF) MD simulation with Purdue Reactive Molecular Dynamics Program (PuReMD or PURE-MD). The PuReMD with implementation with AMD can be download from https://github.com/esemble/PuReMD.git. Usage: If the data files (.mol - fragment file, .out - energy file) are not large ( < 1GB), one can use object-oriented parse_mol_class.py to generate the potential energy, boost energy, boost force, fragment distribution, reweighted fragment distribution and reactions. python parse_mol_class.py If the data files are large, one can use functional based parse_out.py, parse_mol_fun.py and find_reactions_fun.py. #get the potential energy, boost energy, and boost force. python parse_out.py #get the fragment table python parse_mol_fun.py #get the reaction information python find_reactions_fun.py
zhang-b/AMD-analysis-tools
Analysis the simulation results of reactive force field with Accelerated Molecular Dynamics
Python