src/programs/mdrun/tests/OctaneSandwich.mdp

   1 dt                       = 0.005
   2 nsteps                   = 2
   3 define                   = -DPOSRES
   4 tcoupl                   = Berendsen
   5 tc-grps                  = System
   6 tau-t                    = 0.5
   7 ref-t                    = 300
   8 constraints              = all-bonds
   9 cutoff-scheme            = Verlet
  10 swapcoords               = Z
  11 swap_frequency           = 1
  12 split_group0             = Ch0
  13 split_group1             = Ch1
  14 massw_split0             = yes
  15 massw_split1             = no
  16 swap_group               = NA+_CL-
  17 solvent_group            = SOL
  18 cyl0_r                   = 1
  19 cyl0_up                  = 0.5
  20 cyl0_down                = 0.5
  21 cyl1_r                   = 1
  22 cyl1_up                  = 0.5
  23 cyl1_down                = 0.5
  24 coupl_steps              = 5
  25 anionsA                  = -1
  26 cationsA                 = 8
  27 anionsB                  = -1
  28 cationsB                 = 11
  29 threshold                = 1