! This is the input file for a short simulation of LLO

# Run_Name
LLO.out
!------------------------------------------------------------------------------

# Sim_Type
npt_mc
!------------------------------------------------------------------------------

# Nbr_Species
1
!------------------------------------------------------------------------------

# VDW_Style
lj cut_tail 7.0
!------------------------------------------------------------------------------

# Charge_Style
coul ewald 7.0 0.000001
!------------------------------------------------------------------------------

# Mixing_Rule
LB
!------------------------------------------------------------------------------

# Seed_Info
82638601 2497026012
!------------------------------------------------------------------------------

# Rcutoff_Low
2.0
!------------------------------------------------------------------------------

# Molecule_Files
LLO.mcf 30
!----------------------------------------------------------one line per species

# Box_Info
1
cubic
17.5
!-------------------------------------------------------line 1: number of boxes
!--------------------------------------------------------------line 2: box type
!--------------------------------------------------------------line 3: box size

# Temperature_Info
343.0
!------------------------------------------------------------------------------

# Pressure_Info
4.01
!------------------------------------------------------------------------------


# Move_Probability_Info

# Prob_Translation
30
0.38134

# Prob_Rotation
30
29.807

# Prob_Regrowth
30
1.0

# Prob_Volume
1
949.18

# Done_Probability_Info
!---------------------one line for each box and one entry/line for each species
!-----------------------------------------each molecule moves per volume change

# Start_Type
make_config 30
!--------make_config: one line for each species and one entry/line for each box
!------------------------------------------------------------read_old: filename
!----------------------------------------------------------checkpoint: filename

# Run_Type
production   20 10
!---------------------------Production: report success ratio every 10 sweeps

# Simulation_Length_Info
units        sweeps
prop_freq    10
coord_freq   10
run          20
!------------------  91 moves = 1 sweep; output every 10 sweeps; run 100 sweeps

# Property_Info 1 
energy_total
pressure
volume
density
!------------------------------------------------------------------------------

# Fragment_Files
species1/frag1/frag1.dat  1
species1/frag2/frag2.dat  2
species1/frag3/frag3.dat  3
species1/frag4/frag4.dat  4
species1/frag5/frag5.dat  5
species1/frag6/frag6.dat  6
species1/frag7/frag7.dat  7
species1/frag8/frag8.dat  8
species1/frag9/frag9.dat  9
species1/frag10/frag10.dat  10
species1/frag11/frag11.dat  11
species1/frag12/frag12.dat  12
species1/frag13/frag13.dat  13
species1/frag14/frag14.dat  14
species1/frag15/frag15.dat  15
species1/frag16/frag16.dat  16
species1/frag17/frag17.dat  17
species1/frag18/frag18.dat  18
species1/frag19/frag19.dat  19
species1/frag20/frag20.dat  20
species1/frag21/frag21.dat  21
species1/frag22/frag22.dat  22
species1/frag23/frag23.dat  23
species1/frag24/frag24.dat  24
species1/frag25/frag25.dat  25
species1/frag26/frag26.dat  26
species1/frag27/frag27.dat  27
species1/frag28/frag28.dat  28
species1/frag29/frag29.dat  29
species1/frag30/frag30.dat  30
species1/frag31/frag31.dat  31
species1/frag32/frag32.dat  32
species1/frag33/frag33.dat  33
species1/frag34/frag34.dat  34
species1/frag35/frag35.dat  35
species1/frag36/frag36.dat  36
species1/frag37/frag37.dat  37
species1/frag38/frag38.dat  38
species1/frag39/frag39.dat  39
species1/frag40/frag40.dat  40
species1/frag41/frag41.dat  41
species1/frag42/frag42.dat  42
species1/frag43/frag43.dat  43
species1/frag44/frag44.dat  44
species1/frag45/frag45.dat  45
species1/frag46/frag46.dat  46
species1/frag47/frag47.dat  47
species1/frag48/frag48.dat  48
species1/frag49/frag49.dat  49
species1/frag50/frag50.dat  50
species1/frag51/frag51.dat  51
species1/frag52/frag52.dat  52
species1/frag53/frag53.dat  53
species1/frag54/frag54.dat  54
species1/frag55/frag55.dat  55
species1/frag56/frag56.dat  56
species1/frag57/frag57.dat  57
!---------------------------------------------------------one line per fragment

# CBMC_Info
kappa_ins 12
kappa_dih 10
rcut_cbmc 6.5 
!------------------------------------------------------------------------------

END