| YUP Tutorial Module 2: Programming with YUP Part 1 | |
1. SetupThis module is for advanced users of Yammp 2 (YUP). You will learn how to access the internal data structures of the program, in preparation for the next module. You can complete this module in five hours. |
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| In Chapter 2, you will take a model
object apart. This is a collection of the
various components that make up a model: the atoms, and an organization
scheme for them; the terms of the potential energy function, and the
atomic interactions that make up each term; the atomic coordinates and
other vectors. Chapters 3 to 5 examines these components in detail. |
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Modules
0. Preparations
1. Model Construction and Simulations 2. Programming with YUP Part 1 3. Programming with YUP Part 2 4. Force field Assembly 5. Developing Potential Energy Terms |
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Complete Chapters 7 and 8 of the Python tutorial, if you have skipped them before. If you do not have much experience in writing Python programs, it will be worth your while to go through the entire tutorial again. If you have not programmed in a modern language (e.g. C/C++ and Java) at all, you may want to work through a textbook. Check the Python.org home page for book recommendations and online tutorials. In particular, you need to understand functions, modules, classes and packages. |
Resources Yammp Under Python The Harvey Laboratory Python Home Python Tutorial (new browsers) |
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