New version of forceMatch.py that supports grouping of atoms into single sites. Consists of 5 necessary .py files and a .config file:
- forceMatch.py
- forceMatchInit.py
- forceMatchAtomGroup.py
- forceMatchProcess.py
- forceMatchPlot.py
- forceMatch.config
Required Python dependencies:
- numpy
- MDAnalysis
- matplotlib
Instructions
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Copy any .dcd, .force.dcd, and .psf into the program directory.
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Edit 'forceMatch.config' to reflect the file names and analysis parameters you wish to use.
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You may change the name of 'forceMatch.config' in the event you have data from multiple simulations, and therefore, multiple .config files. (ie: 'NaCl.config, KCl.config, rada.config')
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Run:
user@local:~$ python forceMatch.py