Dear Roya,
On Mar 19, 2014, at 4:24 PM, roya moghaddasi <address@hidden> wrote:
Dear Stefen,
Thank you for your reply,
My potentials are FENE, Coulomb(after warm_up), LJ 6-12 between particles, LJ
3-9 between particles and constraint.
The error " constraint violated by particle ...." constantly occured in my
system, so I had emailed to the mailing list and some one in your group said that I
should at first use the reflecting constraint and after warm_up delete and redefine the
constraint without reflection and in this way I solved my problem. I don't think there is
some thing wrong with it.
You said I shouldn't cap the interaction between particles and the cylinder
(3-9 LJ), but how can I do that? How can I sepperate this interaction from
others during warm_up? Can you please explain it more?
Every LJ-interaction has its own capping parameter (see documentation of inter
lennard-jones). I'm not sure if you need to switch on this capping, by inter
forcecap individual or if it just works. Please have a look at the user's guide.
Cheers
Stefan