Table des matières

MAPS Training - december 15, 2017

Scienomics, Maison de la Simulation and IDRIS organize a training session about materials simulation methods available in MAPS.

MAPS is a platform offering a GUI giving the possibility to (a) build/visualize atomic structures (molecules, crystals, polymers, nanosystems, etc.); (b) prepare simulations (quantum, classical/mesoscopic, statistics, thermodynamics).

Currently one can find in MAPS the following interfaces:

  • Quantum mechanics: ABINIT, QuantumEspresso, NWChem, MNDO et MOPAC. Interfaces for VASP and TURBOMOLE are also available
  • Molecular mechanics and Monte-Carlo: LAMMPS (atomistic and mescopic), NAMD, Towhee, Chameleon
  • Statistics: QSAR/QSPR toolbox, Dragon descriptors
  • Thermodynamics: SciThem (SAFT, PC-SAFT, ePC-SAFT) and SciPharma (solubility prediction)

The workshop will take place on december 15th 2017 at IDRIS for the morning session and at Maison de la simulation for the afternoon sessions. Here is the agenda:

Time / Activity

  • 9h30 - 12h00 Basic usage of MAPS (at IDRIS)
    • BUILD: Build finite systems (molecules, polymers), periodical (cristals, surfaces, interfaces, composites).
    • SIMULATE: Prepare des geometry optimizations, transition states localization, molecular dynamics, transport properties, etc.
    • ANALYZE: Results analyze and properties prediction
  • 12h00 - 14h00 Lunch and transfer to Maison de la Simulation
  • 14h00 - 17h30 Showcase of MAPS on the visualization wall at Maison de la Simulation and Advance usage of MAPS
    • Ziegler Natta (homogeneous catalysis)
    • Epoxy resin simulation - graphen

For IDRIS users, Scienomics gives a free license for MAPS for the duration of their project. They will also become member of the international network “Scienomics Group of Scientific Excellence”.

The registration is free but mandatory : https://cours.idris.fr/evenements/inscription_seminaire_20171215.html

An access map to IDRIS is available at: http://www.idris.fr/eng/info/contacts/alleridris-eng.html

Useful information

  • Date : Decembre 15, 2017
  • Time : 9h30 - 17h30
  • Morning location: IDRIS (Campus universitaire d'Orsay ; rue John Von Neumann 91403 Orsay (France) ; Bâtiment 506)
  • Afternoon location: Maison de la Simulation
  • Remember to take your ID card/passport
  • Language: english

MAPS: http://www.scienomics.com/software/

Visualization wall: http://www.maisondelasimulation.fr/Visualisation.php