Polymer system initialization workflow that utilizes a random walk and dissipative particle dynamics as a soft push potential.
Build a software environment using the environment.yml file and the command conda env create -f environment.yml
1 - Run a dpd simulation and check the bond lengths and inter-particle distances. 2 - Run a dpd simulation with an energy stabilization cutoff. Write out simulation to trajectory file. 3 - Run a dpd simulation with option for angles and dihedrals. Write out to trajectory file. Start a Lennard-Jones WCA simulation with optional angles and dihedrals. 4 - Replace the random walk in the DPD workflow with mbuild self-avoiding random walk. 5 - Run DPD on a rigid body model used for anisotropic coarse-graining. Based on flowerMD classes.
These files are meant to be utilized on supercomputers to run parallel simulations of this workflow.