Leveraging the sampling efficiency of RE-EDS in OpenMM using a shifted reaction-field with an atom-based cutoff | Zendy

Salomé R. Rieder | Zendy; Benjamin Ries | Zendy; Alžbeta Kubincová | Zendy; Candide Champion | Zendy; Emília P. Barros | Zendy; Philippe H. Hünenberger | Zendy; Sereina Riniker | Zendy

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Leveraging the sampling efficiency of RE-EDS in OpenMM using a shifted reaction-field with an atom-based cutoff

Author(s) -

Salomé R. Rieder,

Benjamin Ries,

Alžbeta Kubincová,

Candide Champion,

Emília P. Barros,

Philippe H. Hünenberger,

Sereina Riniker

Publication year - 2022

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 - 10.1063/5.0107935

Subject(s) - solvation , force field (fiction) , cutoff , molecular dynamics , umbrella sampling , electrostatics , replica , implicit solvation , atom (system on chip) , statistical physics , coulomb , sampling (signal processing) , chemistry , computational chemistry , computer science , physics , computational science , molecule , quantum mechanics , art , filter (signal processing) , electron , visual arts , computer vision , embedded system

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