1. New look for new features
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