Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Rapid Computation of Thermodynamic Properties Over Multidimensional
  Nonbonded Parameter Spaces using Adaptive Multistate Reweighting   We show how thermodynamic properties of molecular models can be computed over
a large, multidimensional parameter space by combining multistate reweighting
analysis with a linear basis function approach. This approach reduces the
computational cost to estimate thermodynamic properties from molecular
simulations for over 130,000 tested parameter combinations from over a thousand
CPU years to tens of CPU days. This speed increase is achieved primarily by
computing the potential energy as a linear combination of basis functions,
computed from either modified simulation code or as the difference of energy
between two reference states, which can be done without any simulation code
modification. The thermodynamic properties are then estimated with the
Multistate Bennett Acceptance Ratio (MBAR) as a function of multiple model
parameters without the need to define a priori how the states are connected by
a pathway. Instead, we adaptively sample a set of points in parameter space to
create mutual configuration space overlap. The existence of regions of poor
configuration space overlap are detected by analyzing the eigenvalues of the
sampled states' overlap matrix. The configuration space overlap to sampled
states is monitored alongside the mean and maximum uncertainty to determine
convergence, as neither the uncertainty or the configuration space overlap
alone is a sufficient metric of convergence.
  This adaptive sampling scheme is demonstrated by estimating with high
precision the solvation free energies of charged particles of Lennard-Jones
plus Coulomb functional form. We also compute entropy, enthalpy, and radial
distribution functions of unsampled parameter combinations using only the data
from these sampled states and use the free energies estimates to examine the
deviation of simulations from the Born approximation to the solvation free
energy.

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The categories of this paper are: hep-th
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The categories of this paper are: solv-int
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The categories of this paper are: cond-mat
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The categories of this paper are: alg-geom
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The categories of this paper are: nlin
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The categories of this paper are: econ
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The categories of this paper are: acc-phys
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The categories of this paper are: math-ph
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The categories of this paper are: hep-ph
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The categories of this paper are: quant-ph
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The categories of this paper are: plasm-ph
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The categories of this paper are: dg-ga
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The categories of this paper are: q-alg
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The categories of this paper are: bayes-an
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The categories of this paper are: supr-con
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The categories of this paper are: eess