| Work |
Au. IT Todorov (STFC Daresbury Lab.), Au. W Smith (STFC Daresbury Lab.), Au. IJ Bush (STFC Daresbury Lab.), Au. L Ellison (STFC Daresbury Lab.)
Challenges in Molecular Dynamics on a Grand Scale
in PROCEEDINGS OF THE FIRST INTERNATIONAL CONFERENCE ON PARALLEL, DISTRIBUTED AND GRID COMPUTING FOR ENGINEERING, eds. Topping, BHV and Ivanyi, P, Civil Comp Proceedings 90, ISBN 978-1-905088, p27-45 (2009) [doi:]
STFC |
Au. IT Todorov (STFC Daresbury Lab.), Au. W Smith (STFC Daresbury Lab.), Au. IJ Bush (NAG)
I/O for high performance molecular dynamics simulations
DL Preprints, CSE Department Frontiers 2009 (2009) [application/msword]
CSE CSE-HEC STFC |
Au. RW Strange, Au. CW Yong (STFC), Au. W Smith (STFC), Au. SS Hasnain
Molecular dynamics using atomic-resolution structure reveal structural fluctuations that may lead to polymerization of human Cu-Zn superoxide dismutase
Proc Natl Acad Sci 104 (24) 10040-10044 (2007) [doi:10.1073/pnas.0703857104]
CCLRC SRS CSE CSE-CCG |
Au. IT Todorov, Au. NL Allan, Au. JA Purton, Au. MT Dove, Au. W Smith
Use of massively parallel molecular dynamics simulations for radiation damage in pyrochlores
J Mater Sci 42 1920-1930 (2007) [doi:10.1007/s10853-006-1323-x] [application/pdf]
CCLRC CSE CSE-CCG |
Pr.Au. CW Yong (STFC Daresbury Lab.), Au. C Washington (AstraZeneca), Au. W Smith (STFC Daresbury Lab.)
Structural behaviour of 2-hydroxypropyl-b-cyclodextrin in water : molecular dynamics simulation studies
Pharmaceutical Research 25 (5) 1092-1099 (2007) [doi:10.1007/s11095-007-9506-y]
STFC |
Au. CW Yong, Au. W Smith (STFC), Au. A Dhir, Au. K Kendall
Transition from elastic to plastic deformation as asperity contact size is increased
Tribology Letters 26 (3) 235-238 (2007) [doi:10.1007/s11249-007-9199-8]
CCLRC CSE CSE-CCG |
Au. I J Bush (CCLRC), Au. I T Todorov (CCLRC), Au. W Smith (CCLRC)
A DAFT DL_POLY distributed memory adaptation of the smoothed particle mesh Ewald method
Comp Phys Commun 175 (5) 323-329 (2006) [doi:10.1016/j.cpc.2006.05.001]
CCLRC CSE CSE-CCG CSE-HEC |
Au. MT Dove, Au. LA Sullivan (University of Cambridge), Au. AM Walker (University of Cambridge), Au. RP Bruin (University of Cambridge), Au. TOH White (University of Cambridge), Au. K Trachenko (University of Cambridge), et al (6)
Molecular dynamics in a grid computing environment: experiences using DL_POLY_3 within the eMinerals eScience project
Mol Simul 32 945-952 (2006) [doi:10.1080/08927020600883293] [application/pdf]
CCLRC CSE ESC ESC-DMG CSE-CCG ESC |
Au. Z Du (School of Crystalography, Brikbeck College and Dept of Chemistry, University College London ), Au. VN Alexandrov (Dept of Computer Science University of Reading ), Au. M Alfredsson (Dept of Earth Sciences University College London ), Au. E Artacho (Dept of Earth Sciences University of Cambridge ), Au. KF Austen (Dept of Earth Sciences University of Cambridge ), Au. ND Bennett (CCLRC), et al (23)
A Virtual research organization enabled by eMinerals minigrid: an integrated study of the transport and immobilization of arsenic species in the enviornment
eScience All Hands Meeting [application/pdf]
CCLRC CSE ESC ESC-DMG CSE-CCG |
Au. M Lal, Au. M Plummer, Au. W Smith (CCLRC)
Solvent density effects on the solvation behavior and configurational structure of bare and passivated 38-atom gold nanoparticle in supercritical ethane
J Phys Chem B 110 (42) 20879-20888 (2006) [doi:10.1021/jp0633650]
CCLRC CSE CSE-CCG |
Au. W Smith (CCLRC), Au. IT Todorov (CCLRC)
A short description of DL_POLY
Mol Simul 32 935-943 (2006) [doi:10.1080/08927020600939830]
CCLRC CSE CSE-CCG |
Au. K Trachenko, Au. MT Dove, Au. E Artacho, Au. IT Todorov (CCLRC), Au. W Smith (CCLRC)
Atomistic simulations of resistance to amorphization by radiation damage
Phys Rev B 73 (17) 174207 (2006) [doi:10.1103/PhysRevB.73.174207] [application/pdf]
CCLRC CSE CSE-CCG |
Au. AM Walker (Cambridge U.), Au. MT Dove (Cambridge U.), Au. LA Sullivan (Cambridge U.), Au. TOH White (Cambridge U.), Au. K Trachenko (Cambridge U.), Au. RP Bruin (Cambridge U.), et al (6)
Anatomy of a grid-enabled molecular simulation study: the compressibility of amorphous silica
Proc. UK e-Science All Hands Meeting 2006 (AHM2006), Nottingham, UK, 18-21 Sep 2006 [application/pdf]
CCLRC ESC ESC-DMG ESC-GTG |
Au. CW Yong, Au. W Smith, Au. RW Strange, Au. SS Hasnain
Structural investigation of human wild-type Cu, Zn superoxide dismutase - a biomolecular case study using DL_POLY_3
Mol Simul 32 963-969 (2006) [doi:10.1080/08927020600851720]
CCLRC SRS CSE CSE-CCG |
Au. M Alfredsson, Au. E Artacho, Au. M Blanchard, Au. J P Brodholt, Au. CRA Catlow, Au. DJ Cooke, et al (11)
Science outcomes enabled by new Grid tools in the eMinerals project
Proc. Proceedings of the UK e-Science All Hands Meeting (2005), EPSEC Sept 2005 ISBN 1-904425-53-4, page 788-795 [http://www.allhands.org.u...]
CCLRC CSE |
Au. MT Dove, Au. TO White, Au. RP Bruin, Au. MG Tucker, Au. M Calleja, Au. E Artacho, et al (22)
e-Science usability: the e-Minerals Experience
Proceedings of the UK e-Science All Hands Meeting 30-37 (2005) [ISBN 1-904425-53-4] [application/pdf]
CCLRC ESC ESC-GTG |
Au. MT Dove, Au. TO White, Au. RP Bruin, Au. MG Tucker, Au. M Calleja, Au. E Artacho, et al (22)
The e-Minerals Project: developing the concept of the Virtual Organisation to support collaborative work on molecular-scale environmental simulations
Proceedings of the UK e-Science All Hands Meeting 1058-1065 (2005) [ISBN 1-904425-53-4] [application/pdf]
CCLRC ESC ESC-GTG |
Au. DJ Harris, Au. TS Farrow, Au. JH Harding, Au. MY Lavrentiev, Au. NL Allan, Au. W Smith, et al (1)
Surface diffusion and surface growth in nanofilms of mixed rocksalt oxides
Phys Chem Chem Phys 7 1839-1844 (2005) [doi:10.1039/b418081j]
CCLRC SRS CSE CSE-CCG |
Au. W Smith (CCLRC), Au. IT Todorov (CCLRC), Au. M Leslie
The DL_POLY molecular dynamics package
Z Kristallogr 220 563-566 (2005) [doi:10.1524/zkri.220.5.563.65076] [application/pdf]
CCLRC CSE CSE-CCG |
Au. K Trachenko, Au. MT Dove, Au. EKH Salje, Au. I Todorov, Au. W Smith, Au. M Pruneda, et al (1)
Radiation damage in the bulk and at the surface
Mol Simul 31 355-359 (2005) [doi:10.1080/08927020500066825] [application/pdf]
CCLRC CSE CSE-CCG |
