MD trajectories of ALA2 (fileset)

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dataset

posted on 2014-05-14, 21:10 authored by Robert T. McGibbonRobert T. McGibbon

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.