Option A2 (Room D): Initial Structure Generation (EMC Monte Carlo Builder), presented by Pieter in 't Veld

This is a hands-on tutorial for building complex initial structures using EMC. Participants should download and install EMC (https://montecarlo.sourceforge.net/) and LAMMPS on their machine beforehand, in order to maximize time devoted to working with EMC.

- Introduction 
- Installation (see comment above)
- Treatment of provided examples 
- Treatment of user-supplied examples 

Option A3 (Room C): Developers / Hackers, chaired by Stan Moore and Axel Kohlmeyer

Short(!) Overview on LAMMPS Development, by Steve Plimpton (PDF)
  - Where to find info on how to extend/modify LAMMPS for your needs
  - How to adapt LAMMPS for your research:
    (New styles, Library interface, Python embedding)
  - How to contribute your features to main LAMMPS distro
Status of LAMMPS Regression Testing, by Stan Moore
Moderated discussion on the following topics (in this order):
  - New physics features
  - New input/output, pre-/post-processing features
  - Improved efficiency and accuracy
  - LAMMPS build system
  - LAMMPS documentation, training, & outreach
  - Project management and software engineering
  - Licencing, contracting, interfacing LAMMPS with commercial tools 

3:15-5:15 PM - Breakout Session B

Option B1 (Room C): Coarse-grained, Mesoscopic, Granular, Continuum Systems, chaired by Jeremy Lechman

3 talks plus a general discussion - time schedule TBA

Vipin Agrawal, Arizona State University

Pressure Transferable Coarse-Grained Potentials for Polymers under Isothermal and Shock Compression (PDF)

Christoph Junghans and Sikandar Mayashak, Los Alamos National Laboratory and U Illinois at Urbana/Champaign

Coarse-grained potentials for confined water from relative entropy minimization in VOTCA

Juan Vanegas, Sandia National Labs

Is the microscopic stress computed from molecular simulations in mechanical equilibrium? (PDF)

Option B2 (Room C): The KIM and OpenKIM system, presented by Ryan Elliott and Ellad Tadmor

0:30 Presentation: The KIM and OpenKIM system: Review and in-depth
0:45 Discussion: "Wish list for KIM and OpenKIM"
This discussion will focus on the improvements or new features
that the Molecular Modeling community would like to see in KIM
and OpenKIM.
0:45 Discussion: "How can I, personally, best contribute to KIM and OpenKIM?"
This discussion will focus on making connections between
specific development needs of KIM and OpenKIM and specific
members of the audience (or broader community) who are
interested in contributing to the KIM and OpenKIM system. 

5:30 PM - 7:30 PM no-host dinner at Sandiago's Mexican Grill with optional tram-ride to Sandia Crest (about $20), details TBA

Friday August 7, 2015

8:30 AM - 10:30 AM General session of technical talks (chaired by Ray Shan)

10:15 AM 1 minute poster advertisements

10:30 AM - 11:30 AM Poster session (lobby)

Sara Adibi, University of Houston

Atomistic Simulations of Metallic Glass and Nanoglass (PDF)

Anupriya Agrawal, Clemson University and Washington University in St. Louis

Coarse Graining Atactic Polystyrene and its Analogues (PDF)

Dipak Aryal, Clemson University

Engineering Controlled Nano Systems: Understanding Aggregation of Structured Ionic Copolymers (PDF)

Pedro Alves da Silva Autreto, University of Campinas

Fully Atomistic Reactive Molecular Dynamics simulations of mechanical properties of Gold Nanotips Encapsulated with Carbon Nanocones (PDF)

Venkat Bala, University of Western Ontario

Shear Induced Adsorption of Polymers onto Neutral Surfaces (PDF)

Benjamin Cowen, University of New Mexico

Molecular Dynamics Simulations of Radiation-Induced Defects in Crystalline Silica

Kasra Fattah Hesary, Louisiana State University

Nanoparticle-Wall interactions for Implementation into Multi-scale MD-Continuum Simulations

Rafael Gonzalez, Universidad de Chile

Model for Self-Rolling of an Aluminosilicate Sheet into a Single-Walled Imogolite Nanotube (PDF)

Robert Latour, Clemson University

New LAMMPS Modules for the Simulation of Protein-Surface Interactions with CHARMM (PDF)

Katie Maerzke, Los Alamos National Laboratory

Deformation of Poly(amido amine) Dendrimers at Surfaces (PDF)

Manoharan Muruganathan, JAIST

Role of electric field in the carbon dioxide adsorption on the graphene nanoribbon

Mohammad Sadat, University of Arizona

Molecular dynamics simulation to better understand environmentally-friendly geopolymer from wastes (PDF)

Manjula Senanayake, Clemson University

On the Way to Transport Controlled Membranes: Solvent Effects on Structured Ionic Polymers (PDF)

Michael Skarlinski, University of Rochester

Determining the Mechanical Properties of Oxide-Coated Copper Nano-films using Reactive Molecular Dynamics (PDF)

Sidath Wijesinghe, Clemson University

Polydots, Soft Nanoparticles, at Membrane Interfaces (PDF)

Yi Zeng, Auburn University

An investigation of the size effect and molecular orientation on the values of thermal conductivity of long-chain n-alkane by molecular dynamics simulation (PDF)

12 noon - 12:30 PM Open discussion, Feedback, Group picture - led by Aidan Thompson

12:30 PM - 1:30 PM Boxed lunches (lobby)

1:30 PM onward Recreational events - 3 choices, see below

Recreation options:

Hiking the Tree Spring Trail in the Sandia Mountains:

For those who enjoy wilderness hiking, we will be hiking the Tree Spring Trail, which is on the cooler, shadier east side of the Sandia Mountains, 30-40 minutes from Albuquerque by car. From the trailhead, the trail climbs approximately 1000 feet in 2 miles to the main ridgeline. After exploring and admiring the views from the ridge, we'll return via the reverse route. For people in reasonable physical condition, this hike is 'moderate' in difficulty. The trail starts at 8500 feet above sea level, and anyone not accustomed to this altitude will notice the lack of oxygen. The total hike distance (there and back) is approximately 4 miles. We don't know exactly how long the hike will last, but a rough guess is three to four hours, including the drive.

Near the top; post-hike meal with survivors (click for larger images)

Visit to National Museum of Nuclear Science & History

http://www.nuclearmuseum.org

Go-karting at Albuquerque Indoor Karting:

http://www.abqkarting.com Cost = $15/person