Sie sind hier: Simulation Program>>Input / Output>>Model File

Model File *.pm

The model file for methanol is shown below. Methanol is modeled by two LJ sites and three point charges. All positions and distances in the *.pm file are given in Ã?, the Lennard-Jones parameters s and e/kB are given in Ã? and K, respectively, while the mass is given in g mol-1. The magnitudes of charges are specified in electric charges (e=1.602*10-19 C), while the dipole and quadrupole moments are given in Debye D=3.33564*10-30 Cm and Buckingham Q=3.33564*10-40 Cm², respectively. The orientations of the dipole and quadrupole moments are represented by spherical coordinates, the azimuthal angle φ and the polar angle θ, which are both specified in degrees.

The molecular model can be orientated arbitrary in the *.pm file. All site positions are transformed into principal coordinate system at the beginning of each simulation with ms2. The normalized site positions are written to *.pm.nrm files.

Download example Model file (