This code is designed to efficiently simulate the wormlike chain polymer model using various coarse-grainings where applicable.
For very stiff polymers, the usual wormlike chain is simulated.
For relatively more flexible polymers, the "stretchable, shearable" chain is used.
For VERY stretchable polymers, a purely Gaussian chain is used.
Simply typing make in the top level directory will build the simulator
from source. The executable created (wlcsim.exe) will use the parameters in
the file input/input and write its output to the data directory.
To force a rerun without having to manually delete all the old output files, you
can also simply type make run at any time.
The output can be vizualized using the PyMol scripts in the vizualization
directory or by hand using the output in the data directory, which contains
rank two arrays of shape num_beads*num_polymers-by-3, with one file per time
point. Specifying multiple polymers just simulates them in parallel in the same
reaction volume, no interactions are assumed.
To scan parameters, the Python script scan_wlcsim.py should be used. It takes
care of saving the current git commit_hash, all inputs, etc. into a unique
directory, preventing race conditions even on shared filesystems.
This codebase is internal to the Spakowitz lab and is not guaranteed to be bug-free at any point. For battle-tested versions of our software, please see the links in the relevant papers.