Engineering Commons^™

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 …