Gromacs

GROMACS USA Workshop and Conference 2013

    Table of contents
    1. 1. Tutorials

    Version as of 15:39, 30 Nov 2021

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    Tutorials

     

      Session 1a (Beginner/Intermediate)
    Mark Abraham "What's in a log file?," topology preparation and basic performance tuning
    Justin Lemkul Membrane simulations
      Session 1b  (Intermediate/Advanced)
    Michael Shirts Free energy calculation capabilities in GROMACS (including expanded ensemble and Hamiltonian Replica exchange)
    Peter Kasson How long do I need to run my simulations?: A guide to thinking about convergence and sampling
      Session 2 (Beginner/Intermediate)
    Justin Lemkul Computing potentials of mean force
    Michael Shirts An introduction to free energy calculations
    Mark Abraham An introduction to replica exchange simulations (temperature and Hamiltonian)
      Session 2b  (Intermedate/Advanced)
    Szilard Pall Parallelization schemes and GPU acceleration
    Iman Pouya Large-scale automated ensemble simulation with GROMACS & Copernicus
     
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