The extract_solute_structure Stage

Structure Modification
  • Overview
  • Default Configuration

This stage extracts the solute from the previous simulation, removes any simulation box, and writes out the solute structure. This is mainly used by Solubility FEP+ calculations.

No arguments need to be supplied to this stage.

Default configurations for the extract_solute_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"
   prefix = ""
   should_skip = false
   should_sync = true
   struct_output = ""
   title = {str}
   transfer_asap = false
}