Re: [ESPResSo] deleting an interaction

[Axel Arnold]

Am Dienstag 03 Juni 2008 11:55 schrieb gil claudio:
> How can one delete an interaction. say a LJ
> interaction between particles 0 and 1.
>
> Here is my situation.  In a first simulation, I save a
> snapshot using checkpoint_set.  This simulation has an
> LJ interaction between particle 0 and 1.  I then use
> this snapshot as a starting point for another
> simulation, this time with no interaction between 0
> and 1.  But in the second simulation, the interaction
> between 0 and 1 is still calculated.  So how do i
> remove this interaction?

among other things, a snapshot saves the interaction parameters. To switch off 
a LJ interaction, you simply specify epsilon and cutoff to be 0, i.e. inter 0 
1 lennard-jones 0 0 0 0 0.

Axel

-- 
Dr. Axel Arnold 
Fraunhofer SCAI
Schloss Birlinghoven, 53754 Sankt Augustin, Germany
Tel: +49 2241 14 2575