Introduction to a selection of common enhanced sampling methods based largely on the comprehensive review in the Living Journal of Computational Molecular Science about modern enhanced sampling methods.

IDREAM subgroup: Simantini Paul, Hemanth Haridas, Abdullah Ozkanlar, Ege Uyar, Talyor Ottley.

Separations subgroup: Jackson Elowitt, Joshua Bilsky, Jadon Koegel, Taylor Ottley

Talked about Jacob Israelachvili's academic career, covering his Surface Force Apparatus in detail, and some of his later work in developing the field of surface forces. 

In the title;

• Initial group research (parameterizing lanthanide FFs)

• Initial look at comparing water model surface properties

• Summer plans for starting IDREAM, questions for the water model comp.

Tutorial on the Principal of Least action and how it applies to Chemistry.

Research Update

Kirkwood Buff Solution Theory creates a link between solution structures (single and pair molecular distribution functions) and bulk thermodynamic properties. In this talk, the thermodynamic ensembles and molecular distribution functions are discussed and a brief introduction to the actual theory is provided. This theory can be very useful for us who do chemistry through simulations as solution structure is easily accessible to us.

Update on New ChemNetworks. Talked about the input file format, output file format, and how to run it. Talked about the new ANALYSIS command and how to create and use custom analyses. 

Practice talk for pre-oral examination on methodology for configurationally sampled embedding scheme for modeling complexation reactions at the liquid-liquid interface.

Tutorial on Statistical Mechanics from the view point of thermodynamic quantities. Topics include entropy, partition functions, and boltzmann distributions.

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Covers Ewald summation, PPPM and PME topics.

I presented two things. First, I presented this website to the group, along with a very haphazard how-to on using this website and the goals/intentions with what should go onto it. 

The main presentation was on energy drift in MD simulations. I covered potential energy truncation, timestep and integrator scheme, neighbor list cutoffs, and floating point error.

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Research Update

Yihui covered Tiecheng's Lifetime codes, and it's downsides, and how he fixed them in SLURM. 

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