nMOLDYNNew look for new features

HistorynMOLDYN 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

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-platformWindowsLinuxMacOS (Guillaume)

nMOLDYN current status

Why a new interface ?nMOLDYN community

Different profiles (pure experimentalist, scientific programmers …)Different OS

Improving current nMOLDYN functionalitiesMulti-threaded analysis from GUI

Introducing new functionalities:New 3D plotting toolInternal molecular visualizerNew scientific functionalities (anisotropic analysis)

More user friendly

wxPythonwxPython 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

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

Perspectives

Finishing the GUI

Developing new scientific functionalitiesbiblMD analysis (strong coupling with Mayavi 2)Multiple scattering New fields …

New converters (Gromacs, DL_POLY binary)

McStasUsing Mayavi functionalities ?Building a web interface for nMOLDYN and McStas