LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] how to use fene potential for bonds?
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [lammps-users] how to use fene potential for bonds?

From: Wes Barnett <w.barnett@...668...>
Date: Wed, 23 Aug 2017 12:50:59 -0400

On Wed, Aug 23, 2017 at 9:00 AM, seyyed mohammad javad mousavi <smj.mousavi91@...24...> wrote:

Dear lammps users

I want to use fene potetial bond for simulation of polymer with lammps.

but during simulation, system is warninig: fene bond too long and finally breaks run.

how to use fene potential for bonds?

You should give more information (such as a lammps input script and/or starting configuration).
If you suspect a bad configuration, try generating a new configuration or reducing the time step. You may be able to increase the time step again once you have gotten away from the bad configuration. Also try running the system for some time before adding temperature/coupling if using those. You can also attempt to slowly adding pressure by adjusting Pstart and Pstop if you are using that fix. You can also try adjusting the FENE parameters (R0 and K) and run for a short time to attempt to get past the bad config, and then change them back to what you require for your production simulation.

James "Wes" Barnett
Postdoctoral Research Scientist
Department of Chemical Engineering