Agreed that the complexity is needed if bonded WCA differs from
It's because I'm interested in breaking cross-links between Kremer-Grest
polymers, and using bond/quartic seemed overly complicated and
computationally expensive in this case. I'm implemented a simplified
version, which assumes special_bonds 111 and bonds are just FENE springs
without the WCA contribution.
Carsten Svaneborg, Ph.D. Associate Professor
Department of Physics, Chemistry and Pharmacy
University of Southern Denmark (SDU)
Campusvej 55, Odense M 5230, Denmark
Phone: +45 6550 8614 (office)
Email: science@...4232..., zqex@...4583...