178
5 Complex Reactive Applications: A Forward Look to Open Science
5.3.3 The Collaborative Grid Empowered Molecular
Simulator
Since the first debut for Physics-based sciences and technologies, GC has been gradually extended to other disciplines leveraging on the formation of the already mentioned VOs (among which the COMPCHEM VO of the molecular science community with interests in theoretical and experimental studies on chemical reactions (see
Ref. [128]) within the EGEE project). An important feature of the VOs is that they
set by themselves their targets and manage their own membership according to the
internal requirements and goals. EGI provides support, services, and tools to allow
VOs to make the most out of the available resources. EGI hosts more than 200 VOs
for communities with interests as diverse as earth sciences, computer sciences and
mathematics, fusion, life sciences, or high energy physics. Moreover, members of
VOs can access, among the already implemented applications, those of interest for
their work and can port on the shared environment applications and tools for personal
and/or community use. In other words, forming a VO and using the related DCI, leads
naturally to the sharing of HW and SW and to the development of cooperative mechanisms (https://www.egi.eu/community/vos/) as it has happened for COMPCHEM.
As already seen, more general organizations are the VRCs which bear the clear
mandate to represent the interests of a research community within the EGI ecosystem. They can include one or more VOs and act as the main communication channel
between the researchers they represent and EGI. EGI establishes partnerships with
individual VRCs through a memorandum of understanding (MoU). Following the
accreditation process and final agreement, VRCs can access the computing resources
and data storage provided by the EGI community through open-source software
solutions. VRC members can store, process and index large datasets. They can also
interact with partners using the secured services of the production infrastructure of
EGI. The first set of VRCs to have signed a MoU or a letter of intent (LoI) with
EGI are: WeNMR (structural biology), LSCG (life science), HMRC (hydrometeorology), LHC (high energy physics), CLARIN, and DARIAH (arts and humanities)
(see https://www.egi.eu/community/vos/vrcs/). Next EGI has negotiated agreements
with other research communities including the Chemistry, Molecular and Materials
Sciences and Technologies (CMMST) one and this has led to the establishment of
the homonymous VRC. The mission of the CMMST VRC, like that of other thematic communities, is to build a specific VRE aimed at orchestrating the activities of
both the e-infrastructure experts and the molecular and materials researchers so as to
enable an effective intra- and trans-community networked implementation and coordination of a collaborative/competitive environment. The collaborative/competitive
environment is specifically designed to allow both:
• a discovery of the compute resources and a selection based on quality parameters
and automated access,
• the accessibility to software libraries and their coordinated usage,
• the use of specialized web portals and the reuse and production of data and
know how, and
5 Complex Reactive Applications: A Forward Look to Open Science
5.3.3 The Collaborative Grid Empowered Molecular
Simulator
Since the first debut for Physics-based sciences and technologies, GC has been gradually extended to other disciplines leveraging on the formation of the already mentioned VOs (among which the COMPCHEM VO of the molecular science community with interests in theoretical and experimental studies on chemical reactions (see
Ref. [128]) within the EGEE project). An important feature of the VOs is that they
set by themselves their targets and manage their own membership according to the
internal requirements and goals. EGI provides support, services, and tools to allow
VOs to make the most out of the available resources. EGI hosts more than 200 VOs
for communities with interests as diverse as earth sciences, computer sciences and
mathematics, fusion, life sciences, or high energy physics. Moreover, members of
VOs can access, among the already implemented applications, those of interest for
their work and can port on the shared environment applications and tools for personal
and/or community use. In other words, forming a VO and using the related DCI, leads
naturally to the sharing of HW and SW and to the development of cooperative mechanisms (https://www.egi.eu/community/vos/) as it has happened for COMPCHEM.
As already seen, more general organizations are the VRCs which bear the clear
mandate to represent the interests of a research community within the EGI ecosystem. They can include one or more VOs and act as the main communication channel
between the researchers they represent and EGI. EGI establishes partnerships with
individual VRCs through a memorandum of understanding (MoU). Following the
accreditation process and final agreement, VRCs can access the computing resources
and data storage provided by the EGI community through open-source software
solutions. VRC members can store, process and index large datasets. They can also
interact with partners using the secured services of the production infrastructure of
EGI. The first set of VRCs to have signed a MoU or a letter of intent (LoI) with
EGI are: WeNMR (structural biology), LSCG (life science), HMRC (hydrometeorology), LHC (high energy physics), CLARIN, and DARIAH (arts and humanities)
(see https://www.egi.eu/community/vos/vrcs/). Next EGI has negotiated agreements
with other research communities including the Chemistry, Molecular and Materials
Sciences and Technologies (CMMST) one and this has led to the establishment of
the homonymous VRC. The mission of the CMMST VRC, like that of other thematic communities, is to build a specific VRE aimed at orchestrating the activities of
both the e-infrastructure experts and the molecular and materials researchers so as to
enable an effective intra- and trans-community networked implementation and coordination of a collaborative/competitive environment. The collaborative/competitive
environment is specifically designed to allow both:
• a discovery of the compute resources and a selection based on quality parameters
and automated access,
• the accessibility to software libraries and their coordinated usage,
• the use of specialized web portals and the reuse and production of data and
know how, and