Example: 3D-RISM: Entropy
*************************

"Download 3DRISM-Entropy.run"

   #! /bin/sh


   # == Expert option ==

   # Computing entropy contributions from the solvent with the 3D-RISM model is illustrated 
   # on a water molecule with a constant point charge electrostatic potential

   # All subkeys in the RISM block are discussed in the User's Guide.
   # See also the 3DRISM-Glycine example

   # density, dielectric constant as well as all DOEPS keys need to be taken from experiment!

   $AMSBIN/ams <<eor
   System
     ATOMS
       O         0.000000    0.000000   -0.079297  adf.SigU=3.1660 adf.EpsU=0.1554 adf.ChgU=-0.8476
       H         0.000000    0.768138    0.520093  adf.SigU=1.0000 adf.EpsU=0.0560 adf.ChgU=+0.4238
       H         0.000000   -0.768138    0.520093  adf.SigU=1.0000 adf.EpsU=0.0560 adf.ChgU=+0.4238
     End
   End


   Task SinglePoint

   Properties
     Gradients Yes
   End

   Engine ADF
     title 3D-RISM Entropy test

     ZLMfit
       Quality verygood
     End

     basis
       core small
       type DZP
     end

     Relativity Level=None

     XC
       GGA PBE
     End

     RISM Water in Water
       RISM1D theory=DRISM closure=HNC
        FLUIDPARAM temper=298.15 DielConst=78.46 UTotDens=G/CM3 0.9971
        DODEPS alpha=0.257e-3 kappa=0.457e-9 dedtp=-0.360 dedpt=0.037e-6
       SUBEND

       SOLVENT1 water (SPC/E)
         UNITS      uWeight=g/mol  ULJsize=A  ULJenergy=kcal/mol Ucoord=A Udens=MOL
         Parameters Weight=18.015   nAtoms=2
          1    -0.847600   3.16600   0.1554    0.00000000    0.00000000    0.06461505
          2    +0.423800   1.00000   0.0560    0.81649029    0.00000000   -0.51274392
                                              -0.81649029    0.00000000   -0.51274392
           DenSpe=1.00000
       SUBEND

       SOLUTE  Water
         BOXSIZE 32.0 32.0 32.0
         BOXGRID   64   64   64
         CHRGLVL=MM DERIV
       SUBEND
     end
   EndEngine
   eor

