# mos input file 

# switches: ========================================================

# EN                    - perform energy calculation

 MD                    - perform MD

# MC                    - perform MC 
# GCMD                  - perform GCMD     
# GCMC                  - perform GCMC   

 lrc                   - add long range correction to LJ pot

# shift                 - shift potential so that ELJ(cutoff) = 0

 NHT                   - use Nose Hoover thermostat

# parameters: =======================================================

seed             975661  - seed for random number generator
nsites              100  - number of atoms in the initial config file
totnsteps        100000  - total number of MD or MC steps 
eqnsteps          10000  - number of equilibration steps
printvl             100  - nterval (in steps) for printing out thermodyn. data
box         1.7025 1.7025 1.7025 - box dimensions (Lx Ly Lz) [nm]
temperature      90.024  - temperature [K]
mass             39.948  - mass [amu]
cutoff           0.85125 - cutoff radius [nm]
epsilon           0.998  - LJ-parameter [kJ/mol]
sigma            0.3405  - LJ-parameter [nm]
BA               -1.396  - Adams chem. pot. parameter
maxdisp             0.2  - maximum particle displacement in MC
