eScience for molecular-scale simulations and the eMinerals project.
We review the work carried out within the eMinerals project to develop eScience solutions that facilitate a new generation of molecular-scale simulation work. Technological developments include integration of compute and data systems, developing of collaborative frameworks and new researcher-friendly tools for grid job submission, XML data representation, information delivery, metadata harvesting and metadata management. A number of diverse science applications will illustrate how these tools are being used for large parameter-sweep studies, an emerging type of study for which the integration of computing, data and collaboration is essential.
Salje
E K H
EK
Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK.
Artacho
E
E
Austen
K F
KF
Bruin
R P
RP
Calleja
M
M
Chappell
H F
HF
Chiang
G-T
GT
Dove
M T
MT
Frame
I
I
Goodwin
A L
AL
Kleese van Dam
K
K
Marmier
A
A
Parker
S C
SC
Pruneda
J M
JM
Todorov
I T
IT
Trachenko
K
K
Tyer
R P
RP
Walker
A M
AM
White
T O H
TO
D002980:Climate; D003198:Computer Simulation; D020407:Internet; D008903:Minerals / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D012586:Science / Q000379:methods*; D012984:Software
D008903:Minerals