Tutorial: Modeling Supra-molecular Structures with LAMMPS

  Temple U
niversity Main Campus, Philadelphia PA
  Tuttleman Learning Center, 1809 N 13th Street
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  JULY 9-13, 2018

Link to schedule: 


 Giacomo Fiorin, Kyle Hall, Axel Kohlmeyer, Rick Remsing - Temple Materials Institute

Technical lecturers:

Andreas Bick (Scienomics, Inc)
 Chief scientific officer, http://www.scienomics.com/

Stan Moore (Sandia National Labs)
 Core developer of LAMMPS & Kokkos package http://lammps.sandia.gov/

Stefan Paquay (Brandeis U)

 Developer of USER-MANIFOLD package in LAMMPS http://lammps.sandia.gov/doc/manifolds.html

John Stone (U Illinois, Urbana-Champaign)
 Lead developer of VMD http://www.ks.uiuc.edu/Research/vmd/

Alexander Stukowski (Technische Universitat Darmstadt, Germany)
 Lead developer of OVITO http://ovito.org/

Pieter in't Veld (BASF, Inc)
 Developer of EMC http://montecarlo.sourceforge.net/emc/

Tutorial description:

The goal of this tutorial is to introduce participants into setting up, performing and analyzing simulations with empirical potentials using the LAMMPS molecular dynamics software, and showcase integrated and external tools to set up simple and complex systems. Specific sessions are dedicated to the visualization and analysis of simulated structures and trajectories.

This tutorial addresses technical and scientific issues via lectures from leading experts and hands-on exercises. Techniques are introduced on specific software packages (LAMMPS, VMD, EMC, OVITO, MAPS) but in most cases can be transferred to other programs. Some experience with molecular simulations and knowledge of statistical mechanics are required to take full advantage of the tutorial.

The first part of the tutorial will provide a quick review of basic molecular simulation techniques. Please note that most advanced simulation topics (e.g. free-energy computations, advanced material property computations, or QM/MM) will NOT be discussed. The second part of the tutorial will focus on tools to build, visualize, and analyze non-trivial systems (well-entangled polymer assemblies, phase-separated lipid membranes, and DNA origami).

NO REGISTRATION FEE is required: spots are awarded based on availability.

The registration deadline (May 1st, 2018) has passed.

For specific questions, contact giacomo.fiorin@gmail.com

This event is supported by the US Army Research Laboratory under contract number W911NF-16-2-0189.