#! /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