zhang-b / AMD-analysis-tools

Analysis the simulation results of reactive force field with Accelerated Molecular Dynamics

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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

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Analysis the simulation results of reactive force field with Accelerated Molecular Dynamics


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