When is Enough Enough?: Estimating Sampling Convergence in Molecular Dynamics Simulations

Lawrence Livermore National Laboratory Mathematics/Physics, 2022–23

Liaison(s): Dr. Helgi I. Ingólfsson, Dr. Tim Carpenter
Advisor(s): Alfonso Castro
Students(s): Anya Porter (PM), Shaheen Cullen-Baratloo, Kelvin Jamison, Mihira Sogal

A project at Lawrence Livermore National Lab (LLNL) uses molecular dynamics simulations to study lipid membranes and RAS, a key protein in cancer development. The goal of our Clinic project was to use LLNL’s simulation data to determine when the variation from changing the lipid composition outweighs the inherent stochastic error for some representative properties. Through this analysis, we aim to provide guidance on how to efficiently use computing resources.