Matches in SemOpenAlex for { <https://semopenalex.org/work/W2069897994> ?p ?o ?g. }
Showing items 1 to 98 of
98
with 100 items per page.
- W2069897994 endingPage "6207" @default.
- W2069897994 startingPage "6199" @default.
- W2069897994 abstract "A method for automatic adjustment of force field parameters to known liquid properties is described. The method works by coupling the time derivative of the force field parameter to the deviation of the actual value of the observable from prescribed reference value. The method is generally applicable, if (i) a strong relationship between a parameter and an observable exists, and (ii) if this relationship is monotonic within the convergence interval of the parameter. The method is applied to the Lennard-Jones potential energy function. It is shown computationally that it is feasible to couple the Lennard-Jones ε parameter to the heat of vaporization or to the chemical potential, and the Lennard-Jones σ parameter to the pressure or the diffusion coefficient of a liquid. It is also shown that it is possible to couple simultaneously two parameters to two observables. With the range of applicability established, the technique is then tested on liquid mercury." @default.
- W2069897994 created "2016-06-24" @default.
- W2069897994 creator A5031860925 @default.
- W2069897994 creator A5036015917 @default.
- W2069897994 creator A5063856246 @default.
- W2069897994 date "1995-04-15" @default.
- W2069897994 modified "2023-10-16" @default.
- W2069897994 title "Determination of force field parameters for molecular simulation by molecular simulation: An application of the weak-coupling method" @default.
- W2069897994 cites W1971346858 @default.
- W2069897994 cites W1994260806 @default.
- W2069897994 cites W2035266068 @default.
- W2069897994 cites W2072762191 @default.
- W2069897994 cites W2091561608 @default.
- W2069897994 cites W2103734924 @default.
- W2069897994 doi "https://doi.org/10.1063/1.469065" @default.
- W2069897994 hasPublicationYear "1995" @default.
- W2069897994 type Work @default.
- W2069897994 sameAs 2069897994 @default.
- W2069897994 citedByCount "34" @default.
- W2069897994 countsByYear W20698979942012 @default.
- W2069897994 countsByYear W20698979942014 @default.
- W2069897994 countsByYear W20698979942015 @default.
- W2069897994 countsByYear W20698979942017 @default.
- W2069897994 countsByYear W20698979942021 @default.
- W2069897994 countsByYear W20698979942023 @default.
- W2069897994 crossrefType "journal-article" @default.
- W2069897994 hasAuthorship W2069897994A5031860925 @default.
- W2069897994 hasAuthorship W2069897994A5036015917 @default.
- W2069897994 hasAuthorship W2069897994A5063856246 @default.
- W2069897994 hasConcept C10803110 @default.
- W2069897994 hasConcept C121332964 @default.
- W2069897994 hasConcept C121864883 @default.
- W2069897994 hasConcept C131584629 @default.
- W2069897994 hasConcept C134306372 @default.
- W2069897994 hasConcept C142508316 @default.
- W2069897994 hasConcept C147597530 @default.
- W2069897994 hasConcept C159985019 @default.
- W2069897994 hasConcept C185592680 @default.
- W2069897994 hasConcept C191897082 @default.
- W2069897994 hasConcept C192562407 @default.
- W2069897994 hasConcept C195801359 @default.
- W2069897994 hasConcept C202444582 @default.
- W2069897994 hasConcept C204323151 @default.
- W2069897994 hasConcept C2777391479 @default.
- W2069897994 hasConcept C32848918 @default.
- W2069897994 hasConcept C3288061 @default.
- W2069897994 hasConcept C33923547 @default.
- W2069897994 hasConcept C59593255 @default.
- W2069897994 hasConcept C60778519 @default.
- W2069897994 hasConcept C62520636 @default.
- W2069897994 hasConcept C72169020 @default.
- W2069897994 hasConcept C9652623 @default.
- W2069897994 hasConcept C97355855 @default.
- W2069897994 hasConceptScore W2069897994C10803110 @default.
- W2069897994 hasConceptScore W2069897994C121332964 @default.
- W2069897994 hasConceptScore W2069897994C121864883 @default.
- W2069897994 hasConceptScore W2069897994C131584629 @default.
- W2069897994 hasConceptScore W2069897994C134306372 @default.
- W2069897994 hasConceptScore W2069897994C142508316 @default.
- W2069897994 hasConceptScore W2069897994C147597530 @default.
- W2069897994 hasConceptScore W2069897994C159985019 @default.
- W2069897994 hasConceptScore W2069897994C185592680 @default.
- W2069897994 hasConceptScore W2069897994C191897082 @default.
- W2069897994 hasConceptScore W2069897994C192562407 @default.
- W2069897994 hasConceptScore W2069897994C195801359 @default.
- W2069897994 hasConceptScore W2069897994C202444582 @default.
- W2069897994 hasConceptScore W2069897994C204323151 @default.
- W2069897994 hasConceptScore W2069897994C2777391479 @default.
- W2069897994 hasConceptScore W2069897994C32848918 @default.
- W2069897994 hasConceptScore W2069897994C3288061 @default.
- W2069897994 hasConceptScore W2069897994C33923547 @default.
- W2069897994 hasConceptScore W2069897994C59593255 @default.
- W2069897994 hasConceptScore W2069897994C60778519 @default.
- W2069897994 hasConceptScore W2069897994C62520636 @default.
- W2069897994 hasConceptScore W2069897994C72169020 @default.
- W2069897994 hasConceptScore W2069897994C9652623 @default.
- W2069897994 hasConceptScore W2069897994C97355855 @default.
- W2069897994 hasIssue "15" @default.
- W2069897994 hasLocation W20698979941 @default.
- W2069897994 hasOpenAccess W2069897994 @default.
- W2069897994 hasPrimaryLocation W20698979941 @default.
- W2069897994 hasRelatedWork W1972233436 @default.
- W2069897994 hasRelatedWork W2021476245 @default.
- W2069897994 hasRelatedWork W2063374450 @default.
- W2069897994 hasRelatedWork W2069493638 @default.
- W2069897994 hasRelatedWork W2069897994 @default.
- W2069897994 hasRelatedWork W2123106060 @default.
- W2069897994 hasRelatedWork W2482797357 @default.
- W2069897994 hasRelatedWork W2936291185 @default.
- W2069897994 hasRelatedWork W4237416969 @default.
- W2069897994 hasRelatedWork W4246073543 @default.
- W2069897994 hasVolume "102" @default.
- W2069897994 isParatext "false" @default.
- W2069897994 isRetracted "false" @default.
- W2069897994 magId "2069897994" @default.
- W2069897994 workType "article" @default.