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Mean field QM/MM method: Average position approximation
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10.1063/1.4803143
/content/aip/journal/jcp/138/17/10.1063/1.4803143
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/17/10.1063/1.4803143

Figures

Image of FIG. 1.
FIG. 1.

(a) Fern plastocyanin solvated by 6383 waters; (b) fern plastocyanin; and (c) the 42-atom QM region is the type-1 Cu center of fern plastocyanin.

Image of FIG. 2.
FIG. 2.

Errors in total potential energy calculated with mean field QM/⟨MM⟩ method converge to a constant as the mean field time ·Δt increases to 10 000 fs.

Tables

Generic image for table
Table I.

Average potential energies (kcal/mol) for quantum CHCOO and 504 TIP3P waters. The errors in the parenthesis are relative to the = 100 and = 1 values.

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Table II.

Average potential energies (kcal/mol) obtained with = 1 and = 20 for = 1000. The errors for = 20 are relative to those for = 1.

Generic image for table
Table III.

Total wall clock hours actually used or estimated to finish a million steps of MD simulation with QM/MM, QM/⟨MM⟩, and pure MM methods.

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/content/aip/journal/jcp/138/17/10.1063/1.4803143
2013-05-07
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Mean field QM/MM method: Average position approximation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/17/10.1063/1.4803143
10.1063/1.4803143
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