1.00000000e-02 4 20614 6.00000000e+02

zundel

400

positions{angstrom} x_centroid{angstrom} x_centroid v_centroid [ step, time, conserved, temperature{kelvin}, kinetic_cv, potential, kinetic_cv(H), kinetic_cv(O) ]

18885 init.xyz [ 25.29166, 0, 0, 0, 25.29166, 0, 0, 0, 25.29166 ] 300.0 0.25 100