ADD_UNITS

NAME
ADD_UNITS – Add solvent molecules

SYNOPSIS
ADD_UNITS nmol

DESCRIPTION
Reads nmol molecules form PDB file specified in the READ_PDB(&SETUP) command. This command must be entered when starting from a PDB file which includes both solute and solvent coordinates.

EXAMPLES

 
&SETUP
   CRYSTAL  20.00  20.00  20.00  90.0  90.0  90.0
   READ_PDB  solute+342solvent.pdb
&END
&PARAMETERS
   READ_TPG_ASCII ../tpg-prm/amber95.tpg
   READ_PRM_ASCII ../tpg-prm/amber95.prm
   JOIN SOLUTE
      ala-h ala ala ala ala-o 
   END
   JOIN SOLVENT 
      hoh
   END  
&END
&SOLVENT
   ADD UNITS  342
&END
...

The file solute+342solvent.pdb contains the coordinates of a penta-alanine along with 342 water molecules.

$\begin{picture}(10,10)(20,1) \put(0,0){\line(1,0){470}} \end{picture}$