Fitting Properties from DFT Molecular Dynamics Simulations to

Fitting Properties from DFT Molecular Dynamics Simulations to Parameterize a
Rigid Water Force Field. Supplementary Material.
Jonàs Sala,1, a) Elvira Guàrdia,1, b) Jordi Martı́,1, c) Daniel Spångberg,2, d) and Marco
Masia3, e)
1)
Departament de Fı́sica i Enginyeria Nuclear, Universitat Politècnica de Catalunya,
Campus Nord B4-B5, Barcelona 08034, Spain.
2)
Materials Chemistry, The Ångström Laboratory, Uppsala University, Box 538,
S-751 21, Uppsala, Sweden.
3)
Dipartimento di Chimica, Università degli Studi di Sassari,
Istituto Officina dei Materiali del CNR, UOS SLACS, Via Vienna 2, 07100 Sassari,
Italy.
(Dated: 3 January 2012)
a)
Electronic mail: [email protected]
b)
Electronic mail: [email protected]
c)
Electronic mail: [email protected]
d)
e)
Electronic mail: [email protected]
Electronic mail: [email protected]
1
3
DFT−MD
βF,τ=0
βF,τ=1
βF,τ=2
βF,τ=3
βF,τ=4
βF,τ=5
βF=4, βτ=2
2.5
gOO(r)
2
1.5
1
0.5
0
2
3
4
5
6
7
r/Å
FIG. 1. Oxygen–Oxygen radial distribution functions for SPC models obtained using different
values of weighting exponents, as compared to ab initio results. Key in the legend.
2
2
DFT−MD
βF,τ=0
βF,τ=1
βF,τ=2
βF,τ=3
βF,τ=4
βF,τ=5
βF=4, βτ=2
gOH(r)
1.5
1
0.5
0
1
2
3
4
5
6
7
r/Å
FIG. 2. Oxygen–Hydrogen radial distribution functions for SPC models obtained using different
values of weighting exponents, as compared to ab initio results. Key in the legend.
3
2
DFT−MD
βF,τ=0
βF,τ=1
βF,τ=2
βF,τ=3
βF,τ=4
βF,τ=5
βF=4, βτ=2
gHH(r)
1.5
1
0.5
0
1
2
3
4
5
6
7
r/Å
FIG. 3. Hydrogen–Hydrogen radial distribution functions for SPC models obtained using different
values of weighting exponents, as compared to ab initio results. Key in the legend.
4