dipole for united atom with OOPSE------Many thanks

[Dan Gezelter]

One of my students pointed out another way to do what you would
like without recompiling the code.  The WATER force field
allows you to specify the moment of inertia in the force file, so
in the forceFields/WATER.frc file, you would add:

DPLJ   1   1   0  39.948   0.2381  3.41   0.0

to the AtomTypes section, and the following line:

DPLJ   1   0  1.7696  0.6145  1.1550  2.5  0.0 0.0 0.0 0.0 0.0 0.0 0.0

to the DirectionalTypes section.

This would give you a new atom type with the LJ parameters (and mass) of
Argon, along with a dipole of 2.5 debye and a moment of inertia in the
body frame of :

     1.7696   0.0     0.0
     0.0      0.6145  0.0
     0.0      0.0     1.1550

This may be easier than the fix I suggested last night.

Best regards,

  --Dan Gezelter

-- 
***********************************************
   J. Daniel Gezelter
   Assistant Professor
   Department of Chemistry and Biochemistry
   251 Nieuwland Science Hall
   University of Notre Dame
   Notre Dame, IN 46556-5670

   phone:  +1 (574) 631-7595
   fax:    +1 (574) 631-6652
   e-mail: gezelter at nd.edu
   web:    http://www.nd.edu/~gezelter
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