The data was generated using computational resources provided by the Minnesota Supercomputing Institute (MSI) at the University of Minnesota and partly by equipment supported by funding from the National Science Foundation.

Corresponding author information:

	Name: Timothy P Lodge Email: lodge@umn.edu

	Name: Kevin D Dorfman Email: dorfman@umn.edu

These files contain data for dissipative particle dynamics on diblock polymer chains and the free energies of chain expulsion from umbrella sampling. Each of the core blocks of the chain are 4-12 beads, and the corona blocks are 8 beads long. The timestep used for the simulation is 0.04 in DPD simulation units. Each configuration is sampled every 1000 timesteps.

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## Description of files and folders


In this directory:

The folder called "Ncore" contains subfolders discussed below including the input files and results for the free energy trajectories of chain expulsion.  

Please cite the following paper if you use this data:

Seeger, S. C.; Dorfman, K. D.; Lodge, T. P. Mechanism of Escape of a Single Chain from a Diblock Copolymer Micelle. Macromolecules 2022.

1) This folder "Ncore" contains subdirectories of the format "var_axb8", where the base micelle is formulated from chains with core blocks of length x and corona blocks of length 8. Each of these subdirectories is further divided into subfolders of the format "var_ayb8" where y is the core block length of the expelled tracer chain and the corona block is of length 8.

3) Within these subfolders are the following files: "lasttsDatafile", "in.umbrella", and "umbColfile.inp". "lasttsDatafile" is a file designating the initial state of the simulation, and "in.umbrella" and "umbColfile.inp" are example files that were used to run any simulation with all the model parameters set for a single umbrella window. These files are compatible with LAMMPS.

4) These subfolders also contain files of the form "whamout_axb8_ayb8.txt", which contain information about the free energy as a function of the reaction coordinate.

5) Some folders contain subfolders "beadPos", "comPos", "rg", and "Re". These folders contain files of the form axb8_ayb8_center_z_'name', where "z" is the position of the bias of the reaction coordinate in the umbrella sampling.

5-1) "beadPos" contains the data for particle positions of the expelled chain.

5-2) "comPos" contains the data for positions of the micelle core center-of-mass, core block and junction center-of-masses, and the position of the bead furthest from the junction.

5-3) "Re" contains the data for the proportion of core block beads on the expelled chain remaining in the core.

5-4) "rg" contains the data for the radius of gyration of the core block.