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nMOLDYN

nMOLDYN. New look for new features. History. nMOLDYN v1.0 (1995, Gerald Kneller): FORTRAN 77 MSD, VACF, DOS, Finc(q,t), Fcoh(q,t), S(q,w) … nMOLDYN v2.0 (2002, T. Rog, K. Murzyn, K. Hinsen): Python Same scientific contents than v1.0 Command line and GUI (Tk) versions

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nMOLDYN

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  1. nMOLDYN New look for new features

  2. History • nMOLDYN v1.0 (1995, Gerald Kneller): • FORTRAN 77 • MSD, VACF, DOS, Finc(q,t), Fcoh(q,t), S(q,w) … • nMOLDYN v2.0 (2002, T. Rog, K. Murzyn, K. Hinsen): • Python • Same scientific contents than v1.0 • Command line and GUI (Tk) versions • netcdf input/output format • Upgrade (2006, Paolo Calligari): • Anisotropic calculations of scattering functions

  3. nMOLDYN current status • nMOLDYN is a mature project • Around 20 analysis available  reached a plateau in term of possibly new analysis • Almost all MD packages covered (NAMD, DL_POLY, VASP …) • Stable • Multi-platform • Windows • Linux • MacOS (Guillaume)

  4. nMOLDYN current status

  5. Why a new interface ? • nMOLDYN community • Different profiles (pure experimentalist, scientific programmers …) • Different OS • Improving current nMOLDYN functionalities • Multi-threaded analysis from GUI • Introducing new functionalities: • New 3D plotting tool • Internal molecular visualizer • New scientific functionalities (anisotropic analysis) • More user friendly

  6. wxPython • wxPython wraps the popular wxWidgets which is written in C++ . • It allows Python programmers to create programs with a robust, highly functional graphical user interface. • Easy to transport, and run on multiple platforms without modification (currently supported platforms are 32-bit Microsoft Windows, most Unix or unix-like systems, and Macintosh OS X.) • It’s an open source and allows multithreading. • Mature project • One of the standard for developing GUI

  7. Mayavi 2 • Created by B. Ramachandran and G. Varoquaux • Complements matplotlib with 3D-plotting • High quality plots • wxPython backend • Animation  molecular viewer • Installed with enthought multi-packages

  8. Perspectives • Finishing the GUI • Developing new scientific functionalities • biblMD analysis (strong coupling with Mayavi 2) • Multiple scattering • New fields … • New converters (Gromacs, DL_POLY binary) • McStas • Using Mayavi functionalities ? • Building a web interface for nMOLDYN and McStas

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