NAME
GENERATE – Replicate solvent molecules. |
SYNOPSIS
GENERATE [RANDOMIZE] ia ib ic |
DESCRIPTION
This command is used to generate a lattice of
cells belonging to the Bravais lattice
specified in the command CELL. The optional string RANDOMIZE is used for assigning a random rotation to each solvent
molecule in the lattice. |
EXAMPLES
&SOLVENT
CELL SC
GENERATE RANDOMIZE 4 4 4
....
&END
The elementary cell is simple cubic with one molecule per unit cell.
64 cells are generated (four in each direction).
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