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Initial velocity

For molecular dynamics simulations, it is possible to provide the initial velocity of each atom by the following keyword: 

  <MD.Init.Velocity
   1    3000.000  0.0  0.0
   2   -3000.000  0.0  0.0
  MD.Init.Velocity>
The example is for a system consisting of two atoms. If you have N atoms, then you have to provide N-th rows in this specification. The 1st column is the same sequential number to specify atom as in the specification of the keyword 'Atoms.SpeciesAndCoordinates'. The 2nd, 3rd, and 4th columns are x-, y-, and z-components of the velocity of each atom. The unit of the velocity is m/s. The keyword 'MD.Init.Velocity' is compatible with the keyword 'MD.Fixed.XYZ'.


2011-11-10