Directory: CrystalData

Files:

Each subdirectory contains various files for the final timestep of the equilibration MD simulations for each sample at each temperature. 

---=== _crystalVLength.csv ===---

A csv file containing one row for each chain in the distribution. The first column is the degree of polymerisation of the chain, the second is the number of crystals that the chain belongs to.

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---==== _crystPerChain.csv ===---

A csv file containing one row for each chain in the distribution. The first column is the ID number of the chain. Subsequent columns describe the crystal ID numbers for each crystal that the chain is a part of at some point.

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---=== _crystalPairs.pickle ==---

A pickle input file containing all of the crystalPairs information from the crystal.py script (used for recalculations of the two .csv files).

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---===== big_*.lammpstrj =====---

A lammpstrj MD output file containing the position information for the biggest crystal in the system (for use in VMD visualisations).

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---==== chain_*.lammpstrj ====---

A lammpstrj MD output file containing the position information for select chains in the system (chain index given by *_X.dat.lammpstrj, for use in VMD visualisations).

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---===== crys_*.lammpstrj ====---

A lammpstrj MD output file containing the position information for all of the monomers that belong to crystals (for use in VMD visualisations).

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---==== slice_*.lammpstrj ====---

A lammpstrj MD output file containing the position information for all of the monomers that are within 2 angstroms of the z=0 plane, effectively producing a `slice' through the morphology (for use in VMD visualisations).

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