A typical bench scientist purifies and characterizes samples, collects the SAXS/SANS/AUC data, and interprets the results using simplistic models. It is rare that the same individual also has the skills to use advanced atomistic simulation software.
The CCP-SAS project is focused on developing an easy-to-use open-source modeling package that enables users to generate physically accurate atomistic models, calculate scattering profiles and compare results to experimental scattering data sets in a single web-based software suite. This enables a broad range of scattering scientists to access often complicated simulation and scattering analysis methods seamlessly thus providing a significant acceleration to the discovery process.
The objectives of the project include providing a web-based GUI front-end with a high-performance back-end to increase the accessibility of advanced atomistic modeling of scattering data by novice users. Advanced analysis modules and new simulation methods, including implicit solvent models, are also being developed to increase the accuracy of scattering calculations and simulation protocols. The project includes both a testing team and a development team and is built around a continuous development and feedback model.
The project is funded through a joint EPSRC/NSF (UK/US) grant with participants from US and UK universities and X-ray and neutron scattering facilities. It aims to leverage a user and developer community that uses high-performance computing resources on a wide-range of cutting-edge chemical problems. The goal is to build a truly international effort that includes facilities and users from around the world which will be self sustaining long after the end of this grant. To that end we welcome all interested parties to discuss and join with us at whatever level is appropriate.
If you found this software useful to your work please don't forget to acknowledge its use in your publications as suggested below and reference this website: http://www.ccpsas.org. Please also consider letting us know by sending us the reference to your work. This will help us ensure the long term support and development of the software.
This work benefitted from CCP-SAS software developed through a joint EPSRC (EP/K039121/1) and NSF (CHE-1265821) grant.