The replicate_structure Stage

Structure Modification
  • Overview
  • Default Configuration

This stage takes the output structure from the previous stage and replicates it, so it has the same number of molecules as the input mae_file. Then, it copies the coordinates and structure properties from the .mae file to the replicated structure, and writes out the replicated structure.

Table 1. Keywords for ses_stage

Keyword

Description

mae_file

The structure file to use as a reference for the number of molecules, coordinates, and structure properties

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

{
   compress = "$MAINJOBNAME_$STAGENO-out.tgz"
   dir = "$[$JOBPREFIX/$]$[$PREFIX/$]$MAINJOBNAME_$STAGENO"
   dryrun = false
   effect_if = {list}
   jlaunch_opt = []
   jobname = "$MAINJOBNAME_$STAGENO"
   mae_file = ""
   prefix = ""
   should_skip = false
   should_sync = true
   struct_output = ""
   title = {str}
   transfer_asap = false
}