The ses_stage Stage

Structure Modification
  • Overview
  • Default Configuration

This stage (which stands for “Scale Effective Solvent”) scales all nonbonded interactions by the passed scaling factor. This can be extremely useful for effective and efficient equilibration of polymeric systems, where you may scale the nonbonding terms over multiple MD steps (for example, from .1 to 1).

Table 1. Keywords for ses_stage

Keyword

Description

scaling_factor

The scaling factor applied to the nonbonded terms.

Default configurations for the ses_stage 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 = ""
   scaling_factor = 1.0
   should_skip = false
   should_sync = true
   struct_output = ""
   title = {str}
   transfer_asap = false
}