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> - name of the molecule. File
<name>.mmol , describing
the molecular structure and the force field parameters, must be
present in directory specified by parameter
<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
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
box-z have a meaning.
For octahedral boundary conditions only
<box-x> has a meaning.
The keyword cannot be used simultaneously with ``Density''
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
<ampl> is given in and