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

Status	Finished
Effective start/end date	1/07/13 → 30/09/16

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
Executing dynamic heterogeneous workloads on Blue Waters with RADICAL-Pilot
Santcroos, M., Castain, R., Merzky, A., Bethune, I. & Jha, S., 12 May 2016.
Research output: Contribution to conference › Paper › peer-review

Open Access
Molecular Integration Simulation Toolkit - interfacing novel integrators with Molecular Dynamics codes
Bethune, I., Breitmoser, E. & Leimkuhler, B., 19 Jun 2016.
Research output: Contribution to conference › Abstract › peer-review

ISQBP President's Meeting 2016
Iain Bethune (Speaker)
19 Jun 2016 → 22 Jun 2016
Activity: Participating in or organising an event types › Participation in conference
Tutorial: Tools for Advanced Sampling of Macromolecular Systems
Iain Bethune (Organiser)
16 May 2016 → 17 May 2016
Activity: Participating in or organising an event types › Participation in workshop, seminar, course
Condensed Phase Simulations: Recent Advances in Theory and Applications - CCP5 Annual Conference 2016
Iain Bethune (Speaker)
12 Sep 2016
Activity: Participating in or organising an event types › Participation in conference

Project Details