Simmerling Lab at the BNL GPU Hackathon

Members of the Simmerling Lab took part in a week-long GPU Hackathon hosted by Brookhaven National Lab from 17th to the 21st of September. https://www.bnl.gov/newsroom/news.php?a=213093 The team consisted of Lucy Fallon, Lauren Raugette, Kellon Belfon, and Chuan Tian. The goal of the team was to port the Center of Mass (CoM) Angle and Dihedral code into Amber18 PMEMD and PMEMD.cuda. Dr. Kevin Hauser, a past student in the lab was also instrumental in the team success by writing the CUDA kernels necessary for the CoM calculations. The team was successful in getting the CoM code working with the help of the mentors at the hackathon, Dr. Daniel Tian (NVIDIA) and Dr. Li Tang (BNL). The team also won the #nosleep award! Congratulations!!