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The Collaborative Computing Project for NMR

An Overview of the CCPN Project

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The Collaborative Computing Project for NMR (CCPN) is a project that aims to bring together computational aspects of the scientific community involved in NMR spectroscopy of biological molecules, especially those who work in the field of protein NMR.

The general aims are to link new and existing NMR software via a common data standard and provide a forum within the community for the discussion of NMR software and the scientific methods it supports. CCPN was initially started in 1999 in the United Kingdom but collaborates with scientific and software development groups worldwide. CCPN aims to perform a service for NMR spectroscopists analogous to that of CCP4 in the X-ray community.

The goals of CCPN

The main objectives of the project are:

  • To arrange meetings and workshops to promote the exchange of ideas and the dissemination of best-practice in the field of biological NMR.
  • To establish the CCPN data model for harvesting and exchange of data between different NMR related software packages, and to develop associated subroutine libraries to access the model.
  • To develop software, which interacts with the data model,  for the analysis and interpretation of macromolecular NMR data.
  • To promote the use of the common data model and to disseminate NMR related software made by third parties, especially those that make use of  the data model, within the NMR community

The work of CCPN on data exchange initially focused on the development of a comprehensive data model standard, along with Application Program Interfaces (API) in several different computational languages to handle data that conform to this standard.

Built on the CCPN Python API, new software packages were developed, resulting in the CcpNmr suite of programs, starting with FormatConverter (for data exchange with common textual NMR formats), and Analysis (for spectrum visualization, resonance assignment and analysis). As of 2012 the family of CcpNmr programs is being extended with ChemBuild (to create chemical structure templates in an NMR-aware manner), FormatExchange (a new graphical interface to the FormatConverter libraries) and SpecView (for swift, format-independent peak and spectrum visualization).

All the software produced by CCPN is made available through this web site.

Interactions with the community

CCPN has an important role in arranging meetings for the NMR community, including conferences, workshops and courses to discuss and spread best-practice, for both computational and non-computational aspects of biomolecular NMR. The community has oversight over CCPN through an executive committee which draws its members from academics throughout the UK NMR community and a scientific advisory board made up of academics from further afield.

Many of the details of how CCPN software is developed comes through interactions with its users, especially through courses and a very active mailing list. Also, to help guide new software projects CCPN has users' development groups for both solution and solid state NMR. At present these groups are involved in defining the requirements for the next generation of CcpNmr software (version 3.0).

Who runs CCPN

The day-to-day work of CCPN, including the organisation of meetings and software development, is handled by an informal working group, coordinated by Prof. Geerten Vuister at the University of Leicester,which comprises the core group of staff and developers, as well as a growing number of collaborators throughout the world who contribute to coordinated NMR software development. Strategic decisions are taken by the Executive Committee. The executive committee is chosen by the CCPN Assembly where all UK based NMR groups may participate and vote. The organisation of CCPN is governed by the CCPN Charter.

How is CCPN is funded

CCPN is currently funded by a three-year grant from the UK Medical Research Council; for the period 2000-2012 support for CCPN came from the BBSRC. CCPN is part of an array of collaborative computing projects (CCP) and follows in a similar vein to the successful and well-established CCP4 project for X-ray crystallography. CCPN is also supported by European Union grants, most recently as part of the Extend-NMR project ; which links together several software producing groups from across Europe, and the We-NMR project; which connects NMR software via a worldwide grid computing infrastructure.

Software licences and fees

CCPN software is free for all academic and not-for-profit institutions. For-profit organizations and their employees pay a subscription fee (to obtain full membership of CCPN) to use key CcpNmr software components like Analysis and to get user support.

The CCPN APIs and the CcpNmr programs ChemBuildFormatConverter and FormatExchange are completely free for everyone under the LGPL licence.

CcpNmr Analysis is distributed under the CCPN Software Licence, which grants the right to use software for an unlimited period, and may allow modification and re-distribution under certain conditions. Software updates and support (if any) is limited to current members. Software authors retain the right to distribute their programs independently of CCPN.