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Re: [ESPResSo-users] Suddenly energy increases alot
From: |
Stefan Kesselheim |
Subject: |
Re: [ESPResSo-users] Suddenly energy increases alot |
Date: |
Wed, 19 Mar 2014 16:31:01 +0100 |
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
- [ESPResSo-users] Suddenly energy increases alot, roya moghaddasi, 2014/03/18
- Re: [ESPResSo-users] Suddenly energy increases alot, Peter Košovan, 2014/03/18
- Re: [ESPResSo-users] Suddenly energy increases alot, roya moghaddasi, 2014/03/18
- Re: [ESPResSo-users] Suddenly energy increases alot, Axel Arnold, 2014/03/18
- Re: [ESPResSo-users] Suddenly energy increases alot, roya moghaddasi, 2014/03/19
- Re: [ESPResSo-users] Suddenly energy increases alot, Stefan Kesselheim, 2014/03/19
- Message not available
- Re: [ESPResSo-users] Suddenly energy increases alot, Stefan Kesselheim, 2014/03/19
- Re: [ESPResSo-users] Suddenly energy increases alot, roya moghaddasi, 2014/03/19
- Re: [ESPResSo-users] Suddenly energy increases alot,
Stefan Kesselheim <=
- Re: [ESPResSo-users] Suddenly energy increases alot, Axel Arnold, 2014/03/19
- Re: [ESPResSo-users] Suddenly energy increases alot, roya moghaddasi, 2014/03/21
- Re: [ESPResSo-users] Suddenly energy increases alot, Axel Arnold, 2014/03/21
- Re: [ESPResSo-users] Suddenly energy increases alot, roya moghaddasi, 2014/03/21
- Re: [ESPResSo-users] Suddenly energy increases alot, Peter Košovan, 2014/03/21
- Re: [ESPResSo-users] Suddenly energy increases alot, roya moghaddasi, 2014/03/21
- Re: [ESPResSo-users] Suddenly energy increases alot, Peter Košovan, 2014/03/21