g-BAOAB source files

Charles Matthews (Creator)
Benedict Leimkuhler (Depositor)

School of Mathematics

Dataset

Abstract

The files included here are the code files needed to implement the geodesic integration schemes relevant to the manuscript: "Efficient molecular dynamics using geodesic integration and solvent-solute splitting'' (Proceedings of the Royal Society, 2016)

Data Citation

Matthews, Charles. (2016). g-BAOAB source files, 2014-2016 [dataset]. University of Edinburgh, School of Mathematics. http://dx.doi.org/10.7488/ds/1365.

Date made available	5 Apr 2016
Publisher	Edinburgh DataShare

DOI
10.7488/ds/1365

1 Article

Efficient molecular dynamics using geodesic integration and solvent-solute splitting
Leimkuhler, B. & Matthews, C., 31 May 2016, In: Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences. 472, 2189, 23 p., 20160138.
Research output: Contribution to journal › Article › peer-review

Open Access
File

1 Finished

S12-CHE: ExSTASY: Extensible Tools for Advanced Sampling and analYsis
Leimkuhler, B.
EPSRC
1/07/13 → 30/09/16
Project: Research

g-BAOAB source files

Abstract

Data Citation

DOI

Research output

Efficient molecular dynamics using geodesic integration and solvent-solute splitting

Projects

S12-CHE: ExSTASY: Extensible Tools for Advanced Sampling and analYsis

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