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CCP-SAS – a new Collaborative Computational Project for the atomistic or coarse grained modelling of SANS and SAXS data

Jeudi 16 octobre 2014 11:00 - Duree : 1 heure
Lieu : CIBB Seminar Room, ILL - 71 avenue des Martyrs - Grenoble

Orateur : Paul BUTLER (National Institute of Standards and Technology (NIST), Gaithersburg, MD)

The fundamental goal of the CCP-SAS project is to make the modeling capability required for solving the often complex macromolecular and supramolecular structural problems, primarily arising from SAS techniques, accessible to the bench scientist who needs it. While many classes of problems can be addressed by fitting data directly to analytical models, the present project addresses the problem of structures lacking any symmetry and/or exploring configurational space in a way that precludes an analytical solution. These must be modeled in real space and require advanced simulation tools and methods such as MC and MD, to reduce the ensemble of potential structures examined to something tractable.

The project was conceived as an international project funded jointly by EPSRC in the UK and NSF in the US bringing together US and UK scientists and four major international scattering centers, one x-ray and one neutron each in the US and the UK. The aim is to provide a framework and suite of advanced tools coupled to a user friendly front end, and transparent access to HPC back ends when appropriate, to enable realistic modeling that includes the molecular architecture, energetic and any other known constraints of the system under investigation. Further, the project is completely open source and hopes to build a strong open source community of users and developers as it matures.

In this talk I will present an overview of the project, its status, plans and directions.

Contact : deme@ill.fr

Discipline évènement : (Physique)
Entité organisatrice : (ILL)
Nature évènement : (Séminaire)
Evènement répétitif : (Joint PSB/COLLEGE 8 Seminar)
Site de l'évènement : Polygone scientifique

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