ADD_UNITS

`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.

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procacci 2021-12-29