Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Reducing the effect of Metropolization on mixing times in molecular
  dynamics simulations   Molecular dynamics algorithms are subject to some amount of error dependent
on the size of the time step that is used. This error can be corrected by
periodically updating the system with a Metropolis criteria, where the
integration step is treated as a selection probability for candidate state
generation. Such a method, closely related to generalized hybrid Monte Carlo
(GHMC), satisfies the balance condition by imposing a reversal of momenta upon
candidate rejection. In the present study, we demonstrate that such momentum
reversals can have a significant impact on molecular kinetics and extend the
time required for system decorrelation, resulting in an order of magnitude
increase in the integrated autocorrelation times of molecular variables for the
worst cases. We present a simple method, referred to as reduced-flipping GHMC,
that uses the information of the previous, current, and candidate states to
reduce the probability of momentum flipping following candidate rejection while
rigorously satisfying the balance condition. This method is a simple
modification to traditional, automatic-flipping, GHMC methods and significantly
mitigates the impact of such algorithms on molecular kinetics and simulation
mixing times.

22
The categories of this paper are: chao-dyn
33
The categories of this paper are: plasm-ph
19
The categories of this paper are: eess
25
The categories of this paper are: patt-sol
8
The categories of this paper are: hep-ex
27
The categories of this paper are: comp-gas
1
The categories of this paper are: cs
26
The categories of this paper are: bayes-an
9
The categories of this paper are: nlin
0
The categories of this paper are: hep-ph
35
The categories of this paper are: mtrl-th
10
The categories of this paper are: q-bio
11
The categories of this paper are: hep-lat
16
The categories of this paper are: stat
21
The categories of this paper are: adap-org
28
The categories of this paper are: alg-geom