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VASP to MMTK

This converter allows the conversion from a trajectory generated with VASP [34] to a MMTK NetCDF trajectory. Pressing the VASP to MMTK menubutton, the dialog shown in figure 4.11 will pop up.

Figure 4.11: The VASP to MMTK converter dialog.

To perform the conversion, the following input fields must be filled:

- CONTCAR/POSCAR input file
  Format: string
  Default: None
  Description: the VASP CONTCAR or POSCAR file that stores the informations about the system. This file is necessary to build up the MMTK universe related to the MMTK trajectory.

- XDATCAR input file
  Format: string
  Default: None
  Description: the VASP XDATCAR file that stores the trajectory frames.

- Atom contents
  Format: string
  Default: None
  Description: the CONTCAR file contains the number of atoms of each element in the system but does not tell the elements the system is made of. This information has to provided using the Atom contents field.

  The format for the Atom contents field is
  element1 sep element2 ... where sep can be a white space, a comma or a semicolon and element1, elemnt2 ...are the chemical symbols of element 1, 2 ...
  Interestingly, the Atom contents field can also be used to specify united atoms. The syntax is exactly the same but, in that case, the element name must be replaced by the MMTK united atom code (e.g. CH3, CH2, CH, NH, NH2, NH3, OH, S ...).

- MMTK NetCDF output file
  Format: string
  Default: None
  Description: the name of the MMTK NetCDF trajectory that will be written.

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