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[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
      }
   }
}

could you help me to clarify these points?

Thanks a lot for your time,

Salvador

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