Data scheme and data format for transferable force fields for molecular simulation

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 interoper...

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Detalles Bibliográficos
Autores principales: Kanagalingam, Gajanan, Schmitt, Sebastian, Fleckenstein, Florian, Stephan, Simon
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10374650/
https://www.ncbi.nlm.nih.gov/pubmed/37500652
http://dx.doi.org/10.1038/s41597-023-02369-8

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10374650/
https://www.ncbi.nlm.nih.gov/pubmed/37500652
http://dx.doi.org/10.1038/s41597-023-02369-8

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