title: MD trajectories of ALA2 (fileset)
author: Robert T. McGibbon
description: Ten 10ns trajectories of of alanine dipeptide, simulated using OpenMM 6.0.1 (CUDA platform, NVNDIA GTX660) with the AMBER99SB-ILDN force field at 300K (langevin dynamics, friction coefficient of 91/ps, timestep of 2fs) with GBSA implicit solvent. The coodrinates are saved every 1ps. Each trajectory file contains 9,999 snapshots. The dataset was generated by running the simulate-ala2.py script (included).   The total size of this dataset is 30MB.