/med/zznotes

  "med"
  calculates the energetic effects of a dielectric continuum
  the dielectric constant is set at 80

  the model chosen was
   dH[hydration]= E[protein-solvent] +E[solvent-solvent]
  as opposed to
   dH[hydration]= E[protein-solvent]/2
  this gives slightly larger energy differences between conformations for
blocked alanine

  comparison of different models

  density of dots
  consolidation of dots <.8 angstroms
  Eps+Ess   Eps/2
 ________ ________
  -225.19  -153.63
  -200.74  -133.82
  -186.69  -120.46
  -213.89  -153.37
  -235.94  -180.48
  -180.54  -117.88
  -205.79  -135.75
  -214.83  -135.94
  -189.70  -122.58
  -226.32  -152.82

 (Eps+Ess)/2
  density of dots
  consolidation of dots
  <.8    <.5   diff
 ______ ______ ____
  -112.  -101.  11.
  -100.   -89.  11.
   -93.   -85.   8.
  -107.   -95.  12.
  -118.  -104.  14.
   -90.   -83.   7.
  -103.   -91.  12.
  -107.   -93.  14.
   -95.   -85.  10.
  -113.  -100.  13.

  "defect"
  units of cartesian coordinates are angstroms for "defect" and atomic units
for "med"
  minimum grid spacing is 2/ANG ~3.7units for both subprograms, because the
different subprograms use different units, minimum grid spacing is effectively
larger for "defect"
 