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

[Rohit Goswami]

Oops.. That was an embarrassing error... However changing that parameter to the corrected form does not solve my problems with the interactions...
The virtual particle parameter I believe accepts zero as non virtual and all positive integers as virtual....

On Thu, Jul 23, 2015 at 10:48 AM, Dudo <address@hidden> wrote:

parameter virtual is boolean and only gets values 1 or 0 to say if the particle is virtual or not, if i'm right

On Tue, Jul 21, 2015 at 2:36 PM, Rohit Goswami <address@hidden> wrote:

Hi,

So essentially I'm setting up a disk correlated to a central atom.

part 8 pos 0 0 0 type 0 mol 0
part 0 pos 0 $r 0 virtual 0 type 0 mol 0 vs_auto_relate 8
part 1 pos $rrtwo $rrtwo 0 virtual 1 type 0 mol 0 vs_auto_relate 8
part 2 pos $r 0 0 virtual 2 type 0 mol 0 vs_auto_relate 8
part 3 pos $rrtwo $mrrtwo 0 virtual 3 type 0 mol 0 vs_auto_relate 8
part 4 pos 0 $mr 0 virtual 4 type 1 mol 0 vs_auto_relate 8
part 5 pos $mrrtwo $mrrtwo 0 virtual 5 type 1 mol 0 vs_auto_relate 8
part 6 pos $mr 0 0 virtual 6 type 1 mol 0 vs_auto_relate 8
part 7 pos $mrrtwo $rrtwo 0 virtual 7 type 1 mol 0 vs_auto_relate 8

for {set i [expr $n_mol*8]} {$i < [expr $n_part+[expr $n_mol*8]]} {incr i} {
set pos_x [expr rand()*$box_length]
set pos_y [expr rand()*$box_length]
set pos_z [expr rand()*$box_length]
part $i pos $pos_x $pos_y $pos_z q 0.0 type 3
}

inter 1 3 lennard-jones $::ljja_eps $::ljja_sig $::ljja_rcut $::ljja_roff $::ljja_rcap $::ljja_rmin

inter 0 3 lennard-jones $::ljjr_eps $::ljjr_sig $::ljjr_rcut $::ljjr_roff $::ljjr_rcap $::ljjr_rmin

These interactions are essentially voided for some reason.

21.07.2015, 18:00, "Florian Weik" <address@hidden>:

Hi,
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.

Regards,
Florian

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.
ie.
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.
using
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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