#! /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