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

Bethune, Iain (Principal Investigator)

College of Science and Engineering

4 Poster
4 Article
2 Abstract
2 Paper

12 results

2016

Molecular Integration Simulation Toolkit - interfacing novel integrators with Molecular Dynamics codes
Bethune, I., 12 Sept 2016.
Research output: Contribution to conference › Abstract
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
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 › Poster

Open Access
File
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
pyPcazip: A PCA-based toolkit for compression and analysis of molecular simulation data
Shkurti, A., Goni, R., Andrio, P., Breitmoser, E., Bethune, I., Orozco, M. & Laughton, C., 2016, In: SoftwareX.
Research output: Contribution to journal › Article › peer-review

Open Access
File
2015
Investigating Molecular Kinetics by Variationally Optimized Diffusion Maps
Boninsegna, L., Gobbo, G., Noe, F. & Clementi, C., 8 Dec 2015, In: Journal of Chemical Theory and Computation. 11, 12, p. 5947-5960
Research output: Contribution to journal › Article › peer-review

Open Access
File
Interfacing novel integrators and existing Molecular Dynamics codes with the MIST library
Bethune, I., Breitmoser, E., Collis, A., Gobbo, G. & Leimkuhler, B., Nov 2015, (Accepted/In press).
Research output: Contribution to conference › Paper › peer-review

Open Access
ExTASY: A python-based Extensible Toolkit for Advanced Sampling and Analysis in Biomolecular Simulation
Shkurti, A., Laughton, C., Goni, R., Bethune, I., Breitmoser, E., Jha, S., Clementi, C., Leimkuhler, B., Parpas, P. & Maggioni, M., Aug 2015.
Research output: Contribution to conference › Poster › peer-review
Extended Hamiltonian approach to continuous tempering
Gobbo, G. & Leimkuhler, B., Jun 2015, In: Physical Review E. 91, 061301.
Research output: Contribution to journal › Article › peer-review

Open Access
File
MIST: Molecular Integration Simulation Toolkit
Bethune, I., Breitmoser, E., Gobbo, G., Matthews, C. & Leimkuhler, B., Mar 2015.
Research output: Contribution to conference › Poster › peer-review
2014

Putting ExTASY in charge of an arduous computational challenge
Shkurti, A., Laughton, C., Goni, R., Bethune, I., Breitmoser, E., Jha, S., Clementi, C., Leimkuhler, B., Parpas, P. & Maggioni, M., Nov 2014.
Research output: Contribution to conference › Poster › peer-review

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

Research output

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