Title(max 50 char.)= Methanol + Cu(111) laser off 550K SRP032-vdW **** GENERAL ************************************************************************************************************* 1 500 Number of first and last trajectory to be generated 7.5 Initial distance of center of mass from the surface (Ang) **** VIBRATION *********************************************************************************************************** .true. 500.0 0.7 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 true, number of quanta in vibration: .TRUE. 0 ! v1 ( eigenstat. 1 in VASP ) OH stretch .TRUE. 0 ! v2 ( eigenstat. 3 in VASP ) CH3 a-stretch .TRUE. 0 ! v3 ( eigenstat. 4 in VASP ) CH3 s-stretch .TRUE. 0 ! v4 ( eigenstat. 5 in VASP ) CH3 in-plane a-bend .TRUE. 0 ! v5 ( eigenstat. 6 in VASP ) CH3 in-plane s-bend .TRUE. 0 ! v6 ( eigenstat. 8 in VASP ) OH bend .TRUE. 0 ! v7 ( eigenstat.10 in VASP ) CH3 rock .TRUE. 0 ! v8 ( eigenstat.11 in VASP ) CO stretch .TRUE. 0 ! v9 ( eigenstat. 2 in VASP ) CH3 a-stretch .TRUE. 0 ! v10 ( eigenstat. 7 in VASP ) CH3 out-plane a-bend .TRUE. 0 ! v11 ( eigenstat. 9 in VASP ) CH3 rock .TRUE. 0 ! v12 ( eigenstat.12 in VASP ) Torsion **** TRANSLATION ********************************************************************************************************* .true. Use a Velocity distribution for normal translational energy. Parameters for velocitty distribution on the following line. 3177.70 158.89 4.0D0 Stream Velocity (m/s), velocity width (m/s), Maximum translational energy considered (eV) .true. 0.0437 Shift velocity distribution. If true, by how much (eV) 0.0 If do not use Velocity distribution, initial normal translational energy of the molecule (eV) **** ROTATION ************************************************************************************************************ 0 0 0 Rotational state of the molecule: (J, M, K) .true. if J=0, sample orientation of CHD3 isotropically (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_ZYZ function in RotationalState.f90] **** IMPACT SITE ********************************************************************************************************* .true. Assign Random impact parameter 0.0 A1 impact parameter (direct coordinate) 0.0 A2 impact parameter (direct coordinate) 10.40714 13.51929 30. A1 (Ang), A2 (Ang), AlphaLattice ( Degrees ) 1 10 2 999 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. **************************************************************************************************************************