|Subject:||[ESPResSo-users] Polymer between Lennard-Jones walls|
|Date:||Wed, 14 Nov 2012 17:35:33 +0000|
I am testing a polymer system between two Lennard Jones walls. I set up the constraint in the middle of the simulation box with pbc, but it always came back with the error message, 061 wall constraint 1 violated by particle.
The related codes are as follows:
setmd box_l $box_length $box_length $box_length
setmd periodic 1 1 1
constraint wall normal 0 0 -1 dist [expr -0.5*$box_length] type 2
inter 0 2 lj-gen $lj_eps4 $lj_sig4 $lj_cut4 $lj_shift4 0 12 6 1 2
inter 1 2 lj-gen $lj_eps4 $lj_sig4 $lj_cut4 $lj_shift4 0 12 6 1 2
polymer $num_polymer $monomers_per_chain $bond_length mode RW bond 1 constraints
Also, I am thinking whether the origin is at the corner of the simulation box, since from the blockfile of positions the center of the box is not there.
On the other hand, I tried to simulate without pbc, adding two walls on top and bottom, but what is it to be done about x and y direction? I also used constraints in these two dimensions without LJ potential, but it does not work, by which I mean the x and y components of the particles are out of the box.
Thank you very much for your help,
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