gcc -o ljmd.x ljmd.c -lm./ljmd.x < argon_108.inp 108 # natoms
39.948 # mass in AMU
0.2379 # epsilon in kcal/mol
3.405 # sigma in angstrom
8.5 # rcut in angstrom
17.1580 # box length (in angstrom)
argon_108.rest # restart
argon_108.xyz # trajectory
argon_108.dat # energies
10000 # nr MD steps
5.0 # MD time step (in fs)
100 # output print frequency
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