The CG molecular models for the BTA fiber variants (1) and (2) simulated herein have been developed and tested by our group in recent works Briefly, these models are based on the popular MARTINI force field, while they also include an explicit treatment of hydrogen bonding between the amide CG beads in the form of rigidly rotating dipoles, which can interact with each other mimicking the directionality of hydrogen bonds. These models have been extensively validated, and were proven reliable in capturing the effect of slight variations in the structure of the monomers or in the external conditions on the structure and dynamics of the supramolecular polymers . Fiber (3) has been constructed taking fiber (1) and reducing the value of the charges forming the dipoles contained in the amide beads (from 0.8 e to 0.65 e).