[Eecs_mscs] FW: CHE7200: Molecular Simulations course

[Jadwisienczak, Wojciech]

Please see below.
Best regards,
Dr.J

Wojciech M. Jadwisienczak
Professor of Electrical Engineering
Graduate Chair
Section Editor, Journal of Electronic Materials

Russ College of Engineering and Technology
School of Electrical Engineering  and Computer Science
Stocker Center 331
1 Ohio University Drive
Athens OH 45701-2979
T:740-593-1572 (office), T:740-593-2067 (office), C:740-707-4936
E: jadwisie at ohio.edu<mailto:jadwisie at ohio.edu>
www.ohio.edu/engineering/eecs<http://www.ohio.edu/engineering/eecs>

From: Sharma, Sumit <sharmas at ohio.edu<mailto:sharmas at ohio.edu>>
Sent: Tuesday, August 16, 2022 12:05 PM
To: Staggs, Joni <staggs at ohio.edu<mailto:staggs at ohio.edu>>
Subject: CHE7200: Molecular Simulations course

Dear Joni,

I am teaching CHE7200: Molecular Simulations course in the Fall semester. There is good interest among the NQPI community for molecular simulations, so I would appreciate if you could forward this information to everyone. There are a few seats left, but I should be able to accommodate a larger class, if needed. The course will be taught T/Th from 9.30 am to 10.50 am.


Description: The objective of this course is to provide students with a working knowledge of classical molecular simulations. The theory and important concepts of molecular simulations will be covered. The students will write simple molecular dynamics and Monte Carlo codes and perform analyses.

Syllabus:
1. Review of Basic Concepts: Theory of Statistical Mechanics, Intermolecular Interactions and Potential Energy Surfaces
2. Molecular Dynamics: Microcanonical and other ensembles, Constrained simulations, non-equilibrium approaches, how to analyze results (radial distribution functions, probability distribution, ensemble averages, autocorrelation functions, transport properties).
3. Monte Carlo Methods: Random Walks and Markov chains, Metropolis Algorithm in various ensembles, Biased Monte Carlo Schemes
4. Free Energy Estimations: Generating Free Energy Landscapes, Collective Variables
5. Rare Event Simulations: Transition path sampling, forward flux sampling, Umbrella sampling, Meta-dynamics, Weighted Histogram methods.
6. Using available Molecular Simulations codes for different applications: LAMMPS, GROMACS.

Evaluation: Students are evaluated on their molecular dynamics and Monte Carlo codes. They are also given theory-based homework assignments. There are no exams in this course.

Best Wishes,
Sumit


Sumit Sharma
Associate Professor
Department of Chemical and Biomolecular Engineering
181 Stocker Center
1 Ohio University
Athens OH 45701-2979
T: 740.593.1425
M: 503.209.7165
sharmas at ohio.edu<mailto:sharmas at ohio.edu>
website: http://sharma-research.com/<https://nam11.safelinks.protection.outlook.com/?url=http%3A%2F%2Fsharma-research.com%2F&data=05%7C01%7Ceecs_mscs%40listserv.ohio.edu%7Cc2b9e269ad4c4105125608da805f6857%7Cf3308007477c4a70888934611817c55a%7C0%7C0%7C637963444500760564%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=jZ70babTlaZH2Uimn77v7FBIs8mA5gFDqZ57%2FAcTJb0%3D&reserved=0>
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Russ College of Engineering and Technology

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