Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: The Adaptive Buffered Force QM/MM method in the CP2K and AMBER software
  packages   The implementation and validation of the adaptive buffered force QM/MM method
in two popular packages, CP2K and AMBER are presented. The implementations
build on the existing QM/MM functionality in each code, extending it to allow
for redefinition of the QM and MM regions during the simulation and reducing
QM-MM interface errors by discarding forces near the boundary according to the
buffered force-mixing approach. New adaptive thermostats, needed by
force-mixing methods, are also implemented. Different variants of the method
are benchmarked by simulating the structure of bulk water, water autoprotolysis
in the presence of zinc and dimethyl-phosphate hydrolysis using various
semiempirical Hamiltonians and density functional theory as the QM model. It is
shown that with suitable parameters, based on force convergence tests, the
adaptive buffered-force QM/MM scheme can provide an accurate approximation of
the structure in the dynamical QM region matching the corresponding fully QM
simulations, as well as reproducing the correct energetics in all cases.
Adaptive unbuffered force-mixing and adaptive conventional QM/MM methods also
provide reasonable results for some systems, but are more likely to suffer from
instabilities and inaccuracies.

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The categories of this paper are: q-alg
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The categories of this paper are: nucl-th
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The categories of this paper are: quant-ph
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The categories of this paper are: chem-ph
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The categories of this paper are: hep-ex
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The categories of this paper are: q-bio
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The categories of this paper are: hep-lat
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The categories of this paper are: solv-int
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The categories of this paper are: acc-phys
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The categories of this paper are: plasm-ph
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The categories of this paper are: bayes-an
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The categories of this paper are: hep-ph
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The categories of this paper are: ao-sci
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The categories of this paper are: mtrl-th
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The categories of this paper are: dg-ga
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The categories of this paper are: funct-an