[ESPResSo-devel] shifts

[Axel Arnold]

Hi all,

Peter Kosovan has a point: this is the current state of shifting in our sample 
scripts:
espresso_logo.tcl:set lj1_shift   $lj1_eps
kremerGrest.tcl:set lj1_shift   0.25
lj_liquid.tcl:set lj1_shift   $lj1_eps
maggs.tcl:set lj1_shift   [expr 0.25*$lj1_eps]
pe_network.tcl:set LJ_shift     0
pe_solution.tcl:set lj1_shift  [expr 
-4.0*$lj1_epsilon*(pow($lj1_cut,-12)-pow($lj1_cut,-6))]
pe_solution.tcl:set lj2_shift  [expr 
-4.0*$lj2_epsilon*(pow($lj2_cut,-12)-pow($lj2_cut,-6))]

So, kremerGrest.tcl is the only correct sample, but we have a whole variety of 
wrong examples... Does anybody see a problem if I just fix all the scripts?

Many regards,
Axel

-- 
Dr. Axel Arnold
FOM Institute for Atomic and Molecular Physics
Kruislaan 407                                   Phone: +31 20 6081 275
1098 SJ Amsterdam, The Netherlands              E-mail: address@hidden