LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] Bond quartic question
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [lammps-users] Bond quartic question


From: Carsten Svaneborg <alert@...4232...>
Date: Fri, 21 Jul 2017 21:41:25 +0200

Dear Steve & List,

Agreed that the complexity is needed if bonded WCA differs from non-bonded WCA.

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...
Web: http://www.zqex.dk