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Full-Text Articles in Physical Sciences and Mathematics
Structure-Force Field Generator For Molecular Dynamics Simulations, Carlos M. Patiño, Lorena Alzate, Alejandro Strachan
Structure-Force Field Generator For Molecular Dynamics Simulations, Carlos M. Patiño, Lorena Alzate, Alejandro Strachan
The Summer Undergraduate Research Fellowship (SURF) Symposium
Atomistic and molecular simulations have become an important research field due to the progress made in computer performance and the necessity of new and improved materials. Despite this, first principle simulations of large molecules are still not possible because the high computational time and resources required. Other methods, such as molecular dynamics, allow the simplification of calculations by defining energy terms to describe multiple atom interactions without compromising accuracy significantly. A group of these energy terms is called a force field, and each force field has its own descriptions and parameters. The objective of this project was to develop a …
Bayesian Calibration Tool, Sveinn Palsson, Martin Hunt, Alejandro Strachan
Bayesian Calibration Tool, Sveinn Palsson, Martin Hunt, Alejandro Strachan
The Summer Undergraduate Research Fellowship (SURF) Symposium
Fitting a model to data is common practice in many fields of science. The models may contain unknown parameters and often, the goal is to obtain good estimates of them. A variety of methods have been developed for this purpose. They often differ in complexity, efficiency and accuracy and some may have very limited applications. Bayesian inference methods have recently become popular for the purpose of calibrating model's parameters. The way they treat unknown quantities is completely different from any classical methods. Even though the unknown quantity is a constant, it is treated as a random variable and the desired …
Nanohub - Crystal Viewer 2.0, Kevin Margatan, Gerhard Klimeck
Nanohub - Crystal Viewer 2.0, Kevin Margatan, Gerhard Klimeck
The Summer Undergraduate Research Fellowship (SURF) Symposium
nanoHUB is an online compilation of tools for simulations. Equipped with 3-D simulations and a capability to solve very complex calculations, nanoHUB provides its users worldwide with various tools to help them finish their assignments. One of the tools available is called a Crystal Viewer Tool, an advanced crystal visualization tool. This tool allows users to generate various crystal types including their every single detail. Currently, a newer version, called Crystal Viewer 2.0, is being tested prior to its release. However, this tool is lacking some important features and a GUI that is not as user friendly as expected. The …