Webinar: A walk through simulation parameter options (.mdp files) for GROMACS (2019-12-05)

BioExcel’s webinar series continue with a presentation by Christian Blau

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Abstract

Setting up biomolecular simulations with GROMACS requires a number of parameter choices. While some of them, like the number of simulation steps, are obvious, other options have less obvious meanings, yet impact simulation results or performance.

In this webinar, we will look at the simulation parameters that are set in .mdp one by one, see how they are connect and how they affect scientific correctness and simulations performance.

Presenters

Christian Blau

Christian Blau

  • PhD in Göttingen with Helmut Grubmüller at Max-Planck-Institute for
    biophysical Chemistry.
  • from 2015: Reseracher at Stockhom Unviersitet and KTH with Erik Lindahl,
    working on GROMACS development and concepts to drive simulations with experimental data

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Title: A walk through simulation parameter options (.mdp files) for GROMACS

Date: 5th December, 2019
Time: 14:00 BST / 15:00 CEST

Registration URL: https://attendee.gotowebinar.com/register/5648316978867324429

Webinar ID: 373-170-043

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