01_water_cg.in.init

# Input variables.
variable run string 01_water_cg
variable temp  equal 298.15  
variable ts    equal 10      # timestep
variable p     equal 1000    # correlation length
variable s     equal 5       # sample interval
variable steps equal 50      # Steps for equilibration.
variable equi  equal 100    # Equilibration steps
variable prod  equal 50000  # Production steps
  echo  log
  log   ${run}.log

  # Neighbour list.
  neighbor        5.0 bin
  neigh_modify    check yes
  
  # Force field definition.
  boundary p p p
  units real
  atom_style hybrid molecular ellipsoid
  # gamma upsilon mu lj_cutoff coul_cutoff
  pair_style molc/long 1 1 -3 14.0 14.0
  kspace_style pppm/molc 1e-4