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Re: [ESPResSo-users] Force components output


From: Axel Arnold
Subject: Re: [ESPResSo-users] Force components output
Date: Tue, 23 Aug 2011 15:23:55 +0200
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On Tuesday 23 August 2011 13:47:46 Sreekumari Aparna wrote:
> Hello all,
> 
> Can I output separately Force components due to LJ interaction and Dipolar
> interaction? Can anybody help?

Hi,

you cannot directly get the different forces, but if you don't need the forces 
very often, let's say every 100 timesteps or so, you can simply temporarily 
switch off all unwanted forces (including the thermostat!), recalculate the 
forces with "integrate 0", and read them out, e.g.

# switch off thermostat and lj
thermostat off
inter 0 0 lennard-jones 0 0 0 0 0

integrate 0
part 0 pr force

# lj, but no switch off dipolar
inter dipolar 0
inter 0 0 lj 1 1 1.123 auto 0

# set everything back
thermostat langevin 1 1
inter dipolar 1 p3m tune accuracy 1e-4

Many regards,
Axel

-- 
JP Dr. Axel Arnold
ICP, Universit├Ąt Stuttgart
Pfaffenwaldring 27
70569 Stuttgart, Germany
Email: address@hidden
Tel: +49 711 685 67609



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