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passed on to the individual placement and/or scoring tools of the three docking
application. A gUSE collector node,
in combination with the CADDsuite
'
s
DockResultMerger,
finally produces a uniform result
file containing all docked
poses with their corresponding binding energy estimates.
11.5 Experiences with the MoSGrid Science Gateway
The user community of the MoSGrid science gateway has about 240 registered
users, from 16 different countries. Since the German underlying DCI just allows the
submission of jobs and workflows with German user certi
cates, international
researchers solved this problem by applying for suitable certi
cates via partners at
German af
liations. The science gateway is actively used by about 30 users on a
regular basis and is employed in teaching students. In 2013, e.g., about 20 work-
flows have been developed and more than 50,000 workflows have been invoked.
The workflow de
nition is not common to most computational chemists, so the
workflow idea and the implementation needed some time to mature. WS-PGRADE
offers a graphical interface, where computational chemists can become acquainted
with the concept of workflows. But with having useful diverse workflows for the
three application domains in the repository, the usability will become clear to more
users in the community. In particular, the domain-speci
c portlets increase the
usability experience.
The development of very basic portlets requires an effort of several days even for
experienced Java developers implementing a portlet for the
first time. Portlet
developers need to understand not only the fundamental concept of portlets in
Liferay and the way to deploy them but also must know about all extensions in the
infrastructure of the science gateway. The Portlet API applying the ASM API eases
the integration of services of the infrastructure and lowers the learning curve. In
MoSGrid four portlets have been developed: one each for the targeted research
domains and one for distributed data management. The certi
cate portlet of
WS-PGRADE has been extended for the intuitive management of SAML asser-
tions. Further extensions have been accomplished via the con
guration of pages
offered by Liferay, e.g., the wiki or tutorials.
The installation of WS-PGRADE has immensely improved over the last 4 years.
The
first version based on Liferay required several single steps and took about
2
3 days. It supposed that the underlying HPC resources were managed via a
speci
-
c DCI and the con
guration of different DCIs required a deep knowledge to
adapt the con
guration for the installation. Nowadays, many more DCIs are sup-
ported and single DCIs are no longer a prerequisite for the installation and operation
of a WS-PGRADE-based science gateway. The whole installation process can be
accomplished in 1 day. The MoSGrid science gateway with its extensions is also
offered as open-source with all dependencies included for an improved installation
experience and can also be accomplished in a day (
http://sourceforge.net/projects/
mosgrid/
).
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