Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Bottom-up derivation of an effective thermostat for united atoms
  simulations of water   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.

20
The categories of this paper are: acc-phys
0
The categories of this paper are: hep-ph
27
The categories of this paper are: comp-gas
33
The categories of this paper are: plasm-ph
28
The categories of this paper are: alg-geom
11
The categories of this paper are: hep-lat
30
The categories of this paper are: q-alg
23
The categories of this paper are: solv-int
34
The categories of this paper are: chem-ph
13
The categories of this paper are: quant-ph
15
The categories of this paper are: nucl-ex
19
The categories of this paper are: eess
21
The categories of this paper are: adap-org
8
The categories of this paper are: hep-ex
25
The categories of this paper are: patt-sol
22
The categories of this paper are: chao-dyn