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GENERATE
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).
procacci 2021-12-29