# To test the "table" dihedral_style, we use a coarse-grained n-butane-like
# molecule consiting of only 4 carbon atoms in a chain (hydrogen atoms omitted).
# This molecule contains only one dihedral angle.
#  as described in: J Phys Chem B, 1998, volume 102, pp.2569-2577.)

timer		off

units           real
atom_style      full
boundary        p p p
bond_style      harmonic
angle_style     harmonic
improper_style  none
kspace_style    none

pair_style     lj/cut 15.0
special_bonds  lj 0.0 0.0 0.0

read_data  butane.data


# --- uncomment one of these: ---

dihedral_style table spline 360

# --- uncomment one of these: ---

dihedral_coeff 1 dihedral.table DIH_TEST_NOF


# --- for benchmarking comparisons only: ---
#
#  harmonic:
#dihedral_style harmonic
#dihedral_coeff 1 80.0 1 2
#
#  opls:
#dihedral_style opls
#dihedral_coeff 1 1.411036 -0.271016 3.145034 0.0


timestep        0.5

thermo          100  # time interval for printing out "thermo" data
thermo_style    custom step pe etotal epair ebond eangle edihed


fix             1 all nve

run             1000