Open AccessAdaptive steered molecular dynamics: Validation of the selection criterion and benchmarking energetics in vacuum
Author(s) -
Güngör Özer,
Stephen Quirk,
Rigoberto Hernandez
Publication year - 2012
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.4725183
Subject(s) - non equilibrium thermodynamics , molecular dynamics , statistical physics , benchmarking , work (physics) , helix (gastropod) , energetics , physics , chemistry , thermodynamics , force field (fiction) , computational chemistry , quantum mechanics , ecology , biology , snail , marketing , business
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