BioExcel Webinar #41: A walk through simulation parameter options (.mdp files) for GROMACS

Автор: BioExcel CoE

Загружено: 2019-12-05

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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.

BioExcel Webinar #41: A walk through simulation parameter options (.mdp files) for GROMACS

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