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
(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
Change_V'' is set to ``yes'' or ``slowly'' , 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
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
Molecules, except those defined in option
Start_rot are distributed
outside sphere or cylinder of 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>
Tells how the molecular coordinates defined in .mmol files are treated at startup:
If Startup options ``xmol'' or ``xyz'' are specified, keyword
Start_rot do not have any effect.
Startup option ``FCC'' or ``cubic'':
i_n=0, molecules with coordinates from -mmol file are
i_n=1, coordinates of the molecule of this type are taken from .mmol
file without any change.
i_n=2, coordinates of the molecule of this type are taken from .mmol
and translated without rotation so that the molecular center of mass will
be at zero.
Startup options ``
Cyl_hole'' and ``
Molecules which should be placed inside cylindrical or spherical hole,
are marked by parameter
i_n = 1 or
i_n = 2. 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.
i_n = 2 the molecular coordinates are translated so that
center of mass is set to the coordinates origin. Other molecules
i_n = 0) are distributed outside the spherical or
i_n have a sense only if only one molecule of this
type is present.
i_n=0 (rotate molecules randomly)
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.