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


From: Rohit Goswami
Subject: Re: [ESPResSo-users] Virtual sites relative & Interactions.
Date: Tue, 21 Jul 2015 18:06:34 +0530

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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