DEF_SOLUTE

NAME
DEF_SOLUTE - Define a solute molecule

SYNOPSIS
DEF_SOLUTE begin  end

DESCRIPTION
This command is used in conjunction with the command STRUCTURES in &PROPERTIES and TEMPLATE in &INOUT. It defines the solute atoms from which mean square displacements are to be computed. The arguments indicate the ordinal numbers of the first begin and the last atom end of a solute molecule. These numbers may be deduced by inspection of the Template file. The command DEF_SOLUTE can appear more than one time in the environment. The atoms of different solute molecules defined with this command may overlap.

EXAMPLES

 
&SETUP 
  ...
  DEF SOLUTE 1 10 
  DEF SOLUTE 31 57 
END 
...
&ANALYSIS
   UPDATE 3 2.0 
   START 1 
   STOP 199
&END
...
&PROPERTIES
   STRUCTURES 
     inst_xrms heavy 
     print inst_xrms 1 OPEN isnt.xrms 
   END      
&END

Computes instantaneous mean square displacements for heavy atoms for the solute chunks 1-10 and 31-57. ...

WARNINGS
This command has no action while running a simulation. It works only during analysis stage (see &ANALYSIS)