rdf

[Mark Timothy Storr]

Hi,

I am a new user to xplor and would like to calculate radial distribution
functions for some simulations that I have. I am currently using the
following input:

structure @ afp+watercut.psf end

dynamics analysis rdf

  ascii=false
  input=total3.dcd
  begin=1 skip=1 stop=100000

  aspecies=OH2
  bspecies=OH2
  density=1
  minimum-image boxx=84.802 boxy=73.44 boxz=50.982 end
  mode=average
  orig=(0 0 0)
  output=rdf.OH2H2
  radius=3.92
  rgrid=0.05
  rmax=10.0

end

However when I run xplor the output file outlining the calculation gives
the following:

---