Startup

• Startup <type> [<optional parameters>]

  How to set up initial coordinates. This option has an effect only if Read_restart was specified as ``no''

  <type> may be one of the following:

  xmol (default) - the input configuration is taken from file <Main_filename>.start (see keyword ``Main_filname'') which should be in ``XMOL'' format The second (commentary) line of this file may contain box sizes (which follow after keyword BOX:). They will be used as actual box sizes if keyword ``Change_V'' is not set or set to ``no''. If keyword ``Change_V'' is set to ``yes'', the box sizes specified by keywords ``Box'' or ``Density'' will be used.

  xyz - the input configuration is taken from coordinates written as three columns of X Y Z coordinates in <Main_filename>.start file

  Mol_COM - molecular center-of mass coordinates are taken from

  <Main_filename>.start file, as three columns of X Y Z coordinates.

  FCC - molecular center of mass coordinates are put on a FCC lattice

  Cubic - molecular center of mass coordinates are put on a cubic lattice

  Cyl_hole <radius>

  Sph_hole <radius>

  Molecules, except those defined in option Start_rot are distributed outside sphere or cylinder of radius <radius>

  In all cases, except ``xmol'' and ``xyz'', atom coordinates are build around molecular center-of-mass using local coordinates specified in the corresponding .mmol files.

• Start_rot <i_1> <i_2> <i_3> ... <i_ntypes>

  This option has an effect only at Startup with options:

  Startup option ``FCC'' or ``cubic'':

  Tells which molecules rotate randomly (parameter i_n =0 ) and which not (i_n = 1)

  If Startup options ``xmol'' or ``xyz'' are specified, keyword Start_rot do not have any effect.

  Startup options ``Cyl_hole'' and ``Sph_hole'':

  Molecules which should be placed inside cylindrical or spherical hole, are marked by parameter i_n = 1. Initial coordinates of atoms of such molecules are taken from the corresponding .mmol file and it can be only a single molecule of this type. Other molecules (with i_n = 0) are distributed outside the spherical or cylindrical hole.

  Default: all i_n=1 (rotate molecules randomly)

• Gather

  Gather each molecule in one place (if its atoms were spread over different periodical images). Works both at start-up and at restart.

  Default: use coordinates as they are.