Talks: Reproducible molecular simulations with Python

Friday - April 21st, 2023 2:30 p.m.-3 p.m. in 355ABC

Presented by:

Experience Level:

Some experience


In this talk the audience will be briefly introduced to the field of molecular dynamics simulations and its challenges. Special attention will be given to how the features found in Python and its scientific ecosystem are boosting the research in the area, especially in times where Machine Learning and AI methods are revolutionizing the field. Examples using the OpenMM and its ecosystem (openmmtools, perses, among others) will be featured.