Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Molecular Dynamics Simulations   A tutorial introduction to the technique of Molecular Dynamics (MD) is given,
and some characteristic examples of applications are described. The purpose and
scope of these simulations and the relation to other simulation methods is
discussed, and the basic MD algorithms are described. The sampling of intensive
variables (temperature T, pressure p) in runs carried out in the microcanonical
(NVE) ensemble (N= particle number, V = volume, E = energy) is discussed, as
well as the realization of other ensembles (e.g. the NVT ensemble). For a
typical application example, molten SiO2, the estimation of various transport
coefficients (self-diffusion constants, viscosity, thermal conductivity) is
discussed. As an example of Non-Equilibrium Molecular Dynamics (NEMD), a study
of a glass-forming polymer melt under shear is mentioned.

27
The categories of this paper are: comp-gas
10
The categories of this paper are: q-bio
16
The categories of this paper are: stat
33
The categories of this paper are: plasm-ph
12
The categories of this paper are: nucl-th
31
The categories of this paper are: ao-sci
13
The categories of this paper are: quant-ph
26
The categories of this paper are: bayes-an
2
The categories of this paper are: math
17
The categories of this paper are: q-fin
28
The categories of this paper are: alg-geom
30
The categories of this paper are: q-alg
14
The categories of this paper are: math-ph
9
The categories of this paper are: nlin
34
The categories of this paper are: chem-ph
3
The categories of this paper are: physics