The disordered_system_builder Stage

Overview
Default Configuration

Build a randomized multi-component mixture of a given composition, either on its own, or on a substrate. See disordered_system_builder_driver.py Command Help for more information.

Table 1. Keywords for the disordered_system_builder stage
Keyword	Description
`molecules`	The number of molecules to place in the system cell.
`density`	The initial density target for building the cell.
`scale_vdw`	Scaling factor for VDW radii to use when computing clashes.
`seed`	Random seed to use for the disordered system builder.
`forcefield`	The force field to specify in the System Builder.
`solvent_template_file`	Template file containing the molecule to use for the solvent.
`composition`	Composition ratio for the structures in the input file. If specified, overwrites the `molecules` keyword with the sum of the compositions (which should be equal to the number of molecules).
`build_tangled_chain`	If specified, molecules in the cell are grown if the structures have rotatable bonds.
`build_cell_constant`	Specifies which scale factor is held constant (with the other being varied) to find a cell with the required number of molecules and no clashes. Can be `vdw` or `density`.

Default configurations for the disordered_system_builder stage. A {type} value is shown for keywords which do not have defaults set. See General multisim Stage Keywords for descriptions of general keywords

{
   build_cell_constant = vdw
   build_tangled_chain = false
   composition = []
   compress = "$MAINJOBNAME_$STAGENO-out.tgz"
   density = 0.25
   dir = "$[$JOBPREFIX/$]$[$PREFIX/$]$MAINJOBNAME_$STAGENO"
   dryrun = false
   effect_if = {list}
   fep_preparation = true
   forcefield = OPLS_2005
   jlaunch_opt = []
   jobname = "$MAINJOBNAME_$STAGENO"
   molecules = 64
   prefix = ""
   scale_vdw = 0.8
   seed = 645
   should_skip = false
   should_sync = true
   solvent_template_file = {str}
   struct_output = ""
   title = {str}
   transfer_asap = false
}