[Top][All Lists]
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]
Re: [ESPResSo-users] freeze during warmup integration
From: |
Axel Arnold |
Subject: |
Re: [ESPResSo-users] freeze during warmup integration |
Date: |
Wed, 05 Sep 2012 20:54:42 +0200 |
User-agent: |
Mozilla/5.0 (X11; Linux x86_64; rv:15.0) Gecko/20120827 Thunderbird/15.0 |
On 09/05/2012 08:20 PM, Nick Kinney wrote:
I am trying to run a simple system (before I setup up a more complex
system) which consists of several polymers ~50 monomers each in a
spherical confinement. I am using the PSAW to place the polymers.
but then when I go to heat up the system by placing a cap on the LJ
potentials the program stops. Just freezes and I have to cntr-c.
some other strange observations if I change epsilon sometimes is will
get to the second warm step and then freeze. Thirdly all my Lennard
Jones potentials in my observable file show negative energy, is this a
convention?? Thanks, Nick
Hi Nick,
can you please post your script? There are many possibilities to get the
simulation really slow, e.g. defining a simulation box of 1000x1000x1000
sigma^3, setting the skin to almost half the box length,...
The negative LJ energy simply means that most particles are not
overlapping, but are in the attractive tail of the LJ potential. If you
would simulate in the NPT ensemble, this would mean that the box would
like th shrink.
Axel
--
JP Dr. Axel Arnold Tel: +49 711 685 67609
ICP, Universität Stuttgart Email: address@hidden
Pfaffenwaldring 27
70569 Stuttgart, Germany