|Subject:||Re: [ESPResSo-users] Polymer between Lennard-Jones walls|
|Date:||Thu, 15 Nov 2012 16:53:05 +0100|
|User-agent:||Mozilla/5.0 (X11; Linux x86_64; rv:16.0) Gecko/20121026 Thunderbird/16.0.2|
On 11/15/2012 12:20 AM, Heng ZHANG wrote:
So, you still have somewhere particles on bad distances. During warmup, write out the energy at relative short intervals (like 10 steps), to monitor which interaction is overshooting. Are you using any force capping? Then be careful not to cap the interactions with the walls.
Do you use periodic boundary conditions or not? If you do, your walls should be a bit off the boundaries for reflecting bc, since a wall at 0 or box_length will never be violated thanks to folding.
It might be easier if you post a minimal working example script for your problem, then I can directly check rather than asking you to do something.
-- JP Dr. Axel Arnold ICP, Universität Stuttgart Pfaffenwaldring 27 70569 Stuttgart, Germany Email: address@hidden Tel: +49 711 685 67609
|[Prev in Thread]||Current Thread||[Next in Thread]|