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Re: [ESPResSo-users] Virtual sites relative & Interactions.

From: Florian Weik
Subject: Re: [ESPResSo-users] Virtual sites relative & Interactions.
Date: Tue, 21 Jul 2015 14:30:07 +0200

Could you please give a minimal example script that illustrates your problem. Especially it would be interessting to see how you set up the particles.


On Jul 21, 2015 2:07 PM, "Rohit Goswami" <address@hidden> wrote:
On creating a molecular cluster using the relative virtual sites implementation,
I'm unable to see any interactions between the virtual particles.
inter 1 5 lennard-jones $::ljja_eps $::ljja_sig $::ljja_rcut $::ljja_roff $::ljja_rcap $::ljja_rmin
where 1 is a virtual particle type and 5 is a regular particle.
The above command has no effect on the simulation whatsoever.
puts "[analyze energy nonbonded 1 5]"
gives only 0.0

Is this meant to happen? As such how does one define interactions with virtual sites then?

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