In this article we derive the effective pairwise interactions in a Langevin-type united atoms model of water. The interactions are determined from the trajectories of a detailed molecular dynamics simulation of simple point charge water. A standard method is used for estimating the conservative interaction, whereas a new “bottom-up” method is used to determine the effective dissipative and stochastic interactions. We demonstrate that when compared to the standard united atoms model, the transport properties of the coarse-grained model is significantly improved by the introduction of the derived dissipative and stochastic interactions. The results are compared to a previous study, where a “top-down” approach was used to obtain transport properties consistent with those of the simple point charge water model.

2.
W.
Jorgensen
and
J.
Tirado-Rives
,
Proc. Natl. Acad. Sci. U.S.A.
102
,
6665
(
2005
).
3.
See http://www.lsbu.ac.uk/water/models.html for an overview of water models.
4.
R. L.
Henderson
,
Phys. Lett.
49A
,
197
(
1974
).
5.
A.
Lyubartsev
,
M.
Karttunen
,
I.
Vattulainen
, and
A.
Laaksonen
,
Soft Mater.
1
,
121
(
2002
).
6.
A.
Lyubartsev
and
A.
Laaksonen
,
Phys. Rev. E
52
,
3730
(
1995
).
7.
T.
Murtola
,
E.
Falck
,
M.
Patra
,
M.
Karttunen
, and
I.
Vattulainen
,
J. Chem. Phys.
121
,
9156
(
2004
).
9.
D.
Reith
,
M.
Pütz
, and
F.
Müller-Plathe
,
J. Chem. Phys.
24
,
1624
(
2003
).
10.
N.
Almarza
and
E.
Lomba
,
Phys. Rev. E
68
,
011202
(
2003
).
11.
B. M.
Forrest
and
U. W.
Suter
,
J. Chem. Phys.
102
,
7256
(
1995
).
12.
S.
Izvekov
and
M.
Parrinello
,
J. Chem. Phys.
120
,
10896
(
2004
).
13.
A.
Eriksson
,
M. N.
Jacobi
,
J.
Nyström
, and
K.
Tunstrøm
,
J. Phys.: Condens. Matter
21
,
095401
(
2009
).
14.
A.
Eriksson
,
M. N.
Jacobi
,
J.
Nyström
, and
K.
Tunstrøm
,
J. Chem. Phys.
129
,
024106
(
2008
).
15.
P. J.
Hoogerbrugge
and
J. M. V. A.
Koelman
,
Europhys. Lett.
19
,
155
(
1992
).
16.
J. M. V. A.
Koelman
and
P. J.
Hoogerbrugge
,
Europhys. Lett.
21
,
363
(
1993
).
17.
P.
Español
,
Phys. Rev. E
52
,
1734
(
1995
).
18.
C.
Marsh
,
G.
Backx
, and
M. H.
Ernst
,
Europhys. Lett.
38
,
411
(
1997
).
19.
P.
Español
and
P.
Warren
,
Europhys. Lett.
30
,
191
(
1995
).
20.
R. D.
Groot
and
P. B.
Warren
,
J. Chem. Phys.
107
,
4423
(
1997
).
21.
E. G.
Flekkøy
and
P. V.
Coveney
,
Phys. Rev. Lett.
83
,
1775
(
1999
).
22.
P.
Español
, in
Novel Methods in Soft Matter Simulations
, edited by
M.
Karttunen
,
I.
Vattulainen
, and
A.
Lukkarinen
(
Springer
,
New York
,
2003
), pp.
69
115
.
23.
K. P.
Travis
,
M.
Bankhead
,
K.
Good
, and
S. L.
Owens
,
J. Chem. Phys.
127
,
014109
(
2007
).
24.
M.
Allen
,
J. Phys. Chem. B
110
,
3823
(
2006
).
25.
E. A. J. F.
Peters
,
Europhys. Lett.
66
,
311
(
2004
).
26.
M.
Praprotnik
,
L. D.
Site
, and
K.
Kremer
,
J. Chem. Phys.
126
,
134902
(
2007
).
27.
T.
Soddemann
,
B.
Dünweg
, and
K.
Kremer
,
Phys. Rev. E
68
,
046702
(
2003
).
28.
D.
van der Spoel
,
P.
van Maaren
, and
H.
Berendsen
,
J. Chem. Phys.
108
,
10220
(
1998
).
29.
D.
Eisenberg
and
W.
Kauzmann
,
The Structure and Properties of Water
(
Oxford University Press
,
London
,
1969
).
30.
P.
Kumar
,
G.
Franzese
,
S.
Buldyrev
, and
H.
Stanley
,
Phys. Rev. E
73
,
041505
(
2006
).
You do not currently have access to this content.