Matches in SemOpenAlex for { <https://semopenalex.org/work/W4385303101> ?p ?o ?g. }
- W4385303101 abstract "A generalized data scheme for transferable classical force fields used in molecular simulations, i.e. molecular dynamics and Monte Carlo simulation, is presented. The data scheme is implemented in an SQL-based data format. The data scheme and data format is machine readable, re-usable, and interoperable. A transferable force field is a chemical construction plan specifying intermolecular and intramolecular interactions between different types of atoms or different chemical groups and can be used for building a model for a given component. The data scheme proposed in this work (named TUK-FFDat) formalizes digitally these chemical construction plans, i.e. transferable force fields. It can be applied to all-atom as well as united-atom transferable force fields. The general applicability of the data scheme is demonstrated for different types of force fields (TraPPE, OPLS-AA, and Potoff). Furthermore, conversion tools for translating the data scheme between .xls spread sheet format and the SQL-based data format are provided. The data format can readily be integrated in existing workflows, simulation engines, and force field databases as well as for linking such." @default.
- W4385303101 created "2023-07-28" @default.
- W4385303101 creator A5039993321 @default.
- W4385303101 creator A5040828983 @default.
- W4385303101 creator A5054327632 @default.
- W4385303101 creator A5060059220 @default.
- W4385303101 date "2023-07-27" @default.
- W4385303101 modified "2023-09-26" @default.
- W4385303101 title "Data scheme and data format for transferable force fields for molecular simulation" @default.
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