[ESPResSo] wall normal & box simulation (basic questions)
From:
Salvador Herrera Velarde
Subject:
[ESPResSo] wall normal & box simulation (basic questions)
Date:
Fri, 19 Jun 2009 12:38:49 -0400
Dear All,
I think that my problems with the wall normal
constraints come also from my misunderstanding of the primary
simulation box in ESPResS
In the user's mail list I found that the primary simulation box is not centered at (0,0,0) .
So the origin of the simulation box is in one of the corners?
That means, that I can't place a wall normal constraint at negative
distances, right?
Besides, If I put the particles inside the
simulation box in a lattice considering that is centered at (0,0,0) (
see below), is it this wrong in ESPResSO? ========================================================== # first particle (all negative coordinates) set posx [expr { -1.0 * ( $bl - $delta ) / 2.0 } ] set posy [expr { -1.0 * ( $bl - $delta ) / 2.0 } ] set posz [expr { -1.0 * ( $bl - $delta ) / 2.0 } ] part 0 pos $posx1 $posy1 $posz1 type 0 q $zeff
for {set i 1 } { $i < $np } { incr i } { set posx [expr { $posx + $delta} ] set posy $posy set posz $posz part $i pos $posx $posy $posz type 0 q $zeff if { $posx > $bl/2.0 } then { set posx $posx1 set posy [expr { $posy + $delta} ] set posz $posz part $i pos $posx $posy $posz type 0 q $zeff if { $posy > $bl/2.0 } then { set posx $posx1 set posy $posy1 set posz [expr { $posz + $delta} ] part $i pos $posx $posy $posz type 0 q $zeff } } }