COMPILATION
./compile

USAGE
simplemd.x < in

a possible "in" file is included in the xyz/ directory
the allowed keywords are
tstep          ! simulation timestep
temperature    ! temperature
friction       ! friction for Langevin dynamics (for NVE, use 0)
listcutoff     ! cutoff for neighbour list
forcecutoff    ! cutoff for forces
nstep          ! number of steps
nconfig        ! stride for output of configurations and file name
nstat          ! stride for output of statistics and file name
maxneighbour   ! maximum average number of neighbours per atom
idum           ! seed
wrapatoms      ! if true, atomic coordinates are written wrapped in minimal cell
outputfile     ! name of the file for the final configuration
inputfile      ! name of the file for the starting configuration

trajectories are written as multiple xyz
statistics are written as multi column files:
step-number simulation-time instantaneous-temperature configurational-energy total-energy conserved-quantity