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## System

-     Molecule_types   <num_types>
      <name> <number>  [fixed]
      ...
      <name> <number>  [fixed]

  Which molecules to simulate. `<num_types>` is the number of molecule types. This keyword must be followed by `<num_types>` lines each of which contains at least two parameters: `<name>` and `<number>`

  `<name>` - name of the molecule. File `<name>.mmol` , describing the molecular structure and the force field parameters, must be present in directory specified by parameter `Path_DB`.

  `<number>` - number of molecules of this type.

  ``fixed'' - Option ``fixed'' signals that these molecules are fixed and will not move in the MD procedure.

  This keyword and its parameters (except ``fixed'') are compulsory

- `PBC <type>`

  Type of periodic boundary conditions

  `<type>` may be:

  `rect` - rectangular (default)

  `hexa` - hexagonal

  `octa` - truncated octahedron

- `Box <box-x> <box-y> <box-z>`

  Specifies simulation box size (in Å). In case of hexagonal boundary conditions, only `box-x` and `box-z` have a meaning. For octahedral boundary conditions only `<box-x>` has a meaning. The keyword cannot be used simultaneously with ``Density''

- `Density <value>`

  Setup initial density. `<value>` is density in . This option cannot be used simultaneously with setting up box sizes. In case of rectangular periodic boundary conditions, a cubic cell is implied. Zero density implies ``vacuum simulation'' regime with the box size automatically set to 1000 Å

- `El_field <ampl> <freq>`

  Put the system in a homogeneous time-dependent electrostatic field

  | (11)

  where `<ampl>` is given in and `<freq>` in .

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