Embedded Files
Content:
I gained valuable broad knowledge within the field of molecular dynamics, its usage and applications to the real world, but more specifically, I gained the most within knowledge within the fields of Statistics and Computer programming. Specifically, I learned valuable content in the field of statistics, on the specific tests of Mann-Kendall for a lack of trend, Wilks-Shapiro test for normality, and a von Neumann test for serial correlation. All of this built upon and strengthened my knowledge in statistics, taking what I already know about standard statistical test, and pushing it to a new level with more specific tests that are more precise for applications. This also helped developed some of my math skills in order to understand the specific proofs of each of these tests and why they worked together so well. Furthermore, I gain valuable program experience, specifically in the usage of outside libraries and the manipulation of large amounts of data through the usage of these libraries. Also, I gained experience in creating visual representations of data through this project, while also learning how to document properly while creating an understandable interface for users. In summary, I gain valuable broad level knowledge within the field of molecular dynamics, while gaining specific knowledge in math and statistics, as well as computer programming. I hope to apply all of this new knowledge into further projects involving the creation programs intended for scientific usage. Either way, the knowledge in computer programming will definitely aid in my future studies in computer science in college.
This statistical tests learned within this project.
Example of the programming skills used.
Product:
Throughout the entire process of preparing for the presentation and writing the research paper, I learned how to better present and explain complex topics to a variety of audiences. Through presenting, I learned how to break harder concepts into easier digestible pieces for others to understand, while making it interesting in the process. The oral defence portion also encouraged me to better express my reasoning when directly asked, enhancing my speaking skills and courage about topics I am familiar with. While in the paper, I learned how to explain complex more in depth, better communicating my points and backing up my procedure with academic sources throughout. In the future I will definitely use these improved presenting and explaining skills to better communicate my points, whether it be for research or in general, to others in order to better stimulate constructive academic discussion, from which I can learn and grow.
Process:
I learned to be persistent and contemplative as a researcher and more importantly as a human, throughout this project. This mainly took the form of programming the project, specifically through handling uncertainty and setbacks within programming. In this process I have learned that whenever I am lost on something, I should go back reconsulting the scholarly materials to further my knowledge of (in this case of the statistical tests and coding framework), doing a deep dive into any concepts I did not understand, synthesizing a variety of perspectives from different sources to better understand the topic. Following that, I learned that the process of converting my current understanding of any topic into code greatly helped enhance my understanding of the topic, as I learned that through this hands-on programming approach I would be able to better understand the reasoning and logic behind the topics in question. Specifically coding helped push me to think critically throughout the implementation of the statistical tests within this project. Thus, as I move forward in life, I will remember maintain a combination of both studying topics and trying a hands on approach through implementation, in order to aid me in better understanding a topic.
Acknowledgement:
Once again, I would like to sincerely thank the following for their continuous support throughout my project:
Dr. Hai Lin for mentoring me throughout the entire process and generously supplying the initial testing data.
Mrs. Dobos for being my supervisor and providing valuable suggestions and guiding me throughout the entire process.
and lastly all my peers who provided feedback.
Here is the abstract to my project if you are interested in reading it:
The research goal of this project is to develop a user-friendly computer program that quantifies statistical errors in molecular dynamics data averages to determine the stability of the molecular dynamic system. This project deals heavily with computer simulation and the statistical fluctuations within those simulations, analyzing trends in time series data and determining if a system is equilibrated. The sub-goals involved in this are developing the base model for statistical testing, integrating a graphical representation of the data before and after the tests, recording test runs and referencing outputs, writing documentation for the program, and writing a paper that justifies the methods chosen, all for the purpose of aiding researchers in molecular dynamics calibrate further experiments based on the model. Specifically, this project uses a four test model to determine whether the data is equilibrated by testing for variable independence and correlation. The major statistical tests included within this model are Mann-Kendall tests and Von Neumann tests for serial correlation, both of which are used to analyze time series data.
Key Words: Molecular Dynamics (MD), Statistical Sampling, Error Analysis, Mann-Kendall Statistical Test, Serial Correlation
Continuation of Journey: I hope to continue programming and algorithmic research for scientific applications. Specifically in relation to this project, I plan to explore some of these curiosities by writing further programs and test them in order to see how different methods perform and what factors in the data may affect their performance. On a bigger picture, I hope to continue programming applications for scientific use, combining my passions for both computer science and physical sciences. Completing this project has given me all the tools I need to explore these passions, as this project has enhanced experience in computer programming, especially within the field of scientific computing and analysis, which has enabled me to explore more of these problems through the process of developing programs and algorithms and testing them as a form of both testing hypothesis and creating a useful end product. As such in college, I am hoping to pursue a degree in Computer Science, with a focus on computational biology, while considering a double major in math to better aid within these goals.
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