title(max 50 char.)= CH4-Luntz Exp.- 101 kJmol-Ts =1200K-All modes 1 1000 Number of first and last trajectory to be generated 6. Initial distance of center of mass from the surface (Ang) .true. 680.0 1.5 Use Boltzmann sampling of vibrational levels, Nozzle temperature (K) and maximum relative vibrational energy considered (eV) ; Below (column by column): [i] Normal Mode is quasi-classical (if false, Q and VQ for that normal mode are set to Qmin and 0) / [ii] if false, number of quanta in vibration: .TRUE. 0 ! v1 ( eigenstat. 4 in VASP ) Symmetric stretch .TRUE. 0 ! v2_1 ( eigenstat. 5 in VASP ) Bending .TRUE. 0 ! v2_2 ( eigenstat. 6 in VASP ) " .TRUE. 0 ! v3_1 ( eigenstat. 1 in VASP ) Asymmetric stretch .TRUE. 0 ! v3_2 ( eigenstat. 2 in VASP ) " .TRUE. 0 ! v3_3 ( eigenstat. 3 in VASP ) " .TRUE. 0 ! v4_1 ( eigenstat. 7 in VASP ) Bending .TRUE. 0 ! v4_2 ( eigenstat. 8 in VASP ) " .TRUE. 0 ! v4_3 ( eigenstat. 9 in VASP ) " .TRUE. Use a Velocity distribution for normal translational energy. Parameters for velocity distribution on the following line. 3555.69 161.14 2.D0 Stream Velocity (m/s), velocity width (m/s), Maximum translational energy considered (eV) 0.0 If do not use Velocity distribution, initial normal translational energy of the molecule (eV) .TRUE. Sample orientation of CH4 randomly (if .false. next line for euler angles that specify orientation ) 0.0 0.0 0.0 Euler angles phi, theta, phi (Deg) [see definition of angles in Rotation_ZXZ function in RotationalState.f90] .TRUE. Assign Random impact parameter 0.0 A1 impact parameter (direct coordinate) 0.0 A2 impact parameter (direct coordinate) 8.6160063258733004 Surface lattice constant (Ang) 1 12 1 999 Nsurfa Nsurfb Nframea Nframeb - Choose initial conditions of the surface by choosing one random number in [Nsurfa;Nsurfb], which represents the surface number, and one in [Nframea;Nframeb], which represents the frame number.