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

# Run_Name
nvt.out
!------------------------------------------------------------------------------

# Sim_Type
nvt_mc
!------------------------------------------------------------------------------

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

# VDW_Style
lj cut_tail 18.0
!------------------------------------------------------------------------------

# Charge_Style
none
!------------------------------------------------------------------------------

# Mixing_Rule
lb

# Seed_Info
94733 72222
!------------------------------------------------------------------------------

# Rcutoff_Low
1.0
!------------------------------------------------------------------------------

# Molecule_Files
1-p-4-n-B.mcf 100
!----------------------------------------------------------one line per species

# Box_Info
1
cubic
47.141216829608401
!-------------------------------------------------------line 1: number of boxes
!--------------------------------------------------------------line 2: box type
!--------------------------------------------------------------line 3: box size

# Temperature_Info
1320.0
!------------------------------------------------------------------------------

# Move_Probability_Info

# Prob_Translation
300
0.5

# Prob_Rotation
300
10

# Prob_Regrowth
300
1.0

# 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 100 nvt.inp.xyz
!---------------------------------------make_config: one entry for each species
!-----------------------------read_config: one entry for each species, filename
!--------add_to_config: read_config arguments followed by make_config arguments
!----------------------------------------------------------checkpoint: filename

# Run_Type
equilibration   3333 100
!-----------------------------Production: report success ratio every 100 sweeps

# Simulation_Length_Info
units        steps
prop_freq    1000
coord_freq   500000
run          10000000
!------------------ 330 moves = 1 sweep; output every 10 sweeps; run 100 sweeps

# Property_Info 1 
energy_total
pressure
density
volume
energy_lj
energy_elec
energy_intra
enthalpy
nmols
mass_density

!------------------------------------------------------------------------------

# Fragment_Files
species1/frag1/frag1.dat  1
!---------------------------------------------------------one line per fragment

# CBMC_Info
kappa_ins 12
kappa_rot 0
kappa_dih 10
rcut_cbmc 6.5
!------------------------------------------------------------------------------

END