MPI‐parallelization of the grid inhomogeneous solvation theory calculation

The grid inhomogeneous solvation theory (GIST) method requires the often time‐consuming calculation of water–water and water‐solute energy on a grid. Previous efforts to speed up this calculation include using OpenMP, GPUs, and particle mesh Ewald. This article details how the speed of this calculat...

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Veröffentlicht in:	Journal of computational chemistry 2024-04, Vol.45 (10), p.633-637
Hauptverfasser:	Roe, Daniel R., Brooks, Bernard R.
Format:	Artikel
Sprache:	eng
Schlagworte:	Frames (data processing) GIST Mathematical analysis Microprocessors molecular dynamics parallel analysis Solvation trajectory analysis
Online-Zugang:	Volltext
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