A random walk of molecules to circumvent shrinkage step in initialization of simulations. Creates a box of specified density according to the number and length of molecules. Molecules are assembled through a Monte-Carlo simulation which rolls back if issues are encountered. Output is an array of positions of atoms. An environment with freud is required for the nematic order paramter calculations.
Working so far:
- 2D random walk for single and multiple molecules (with bond crossing if diagonal moves are allowed).
- Prevention of multiple molecules occupying the same site.
- Successfully made a version of this that utilizes classes.
- Rollback instead of solely restarting is working.
- Output of positions of each atom of a molecule to a csv file.
- 3D version working (with bond crossing at the moment).
- Nematic order parameter calculations working for the entire system.
To do:
- Prevent bonds from crossing.