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Polymer and Organic Materials Commons™
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Full-Text Articles in Polymer and Organic Materials
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 …
Next Generation Crystal Viewing Tool, Zach Schaffter, Gerhard Klimeck
Next Generation Crystal Viewing Tool, Zach Schaffter, Gerhard Klimeck
The Summer Undergraduate Research Fellowship (SURF) Symposium
The science and engineering community is limited when it comes to crystal viewing software tools. Each tool lacks in a different area such as customization of structures or visual output. Crystal Viewer 2.0 was created to have all of these features in one program. This one tool simulates virtually any crystal structure with any possible material. The vtkvis widget offers users advanced visual options not seen in any other crystal viewing software. In addition, the powerful engine behind Crystal Viewer 2.0, nanoelectronic modeling 5 or (NEMO5), performs intensive atomic calculations depending on user input. A graphical user interface, or GUI, …