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Nevensky / gmxplumed

Dockerfile for Gromacs wih GPU support and PLUMED plugin.
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What is the mdrun command? #7

Open Dan-Burns opened 4 years ago

Dan-Burns commented 4 years ago

Is it gmx mdrun, gmx_mpi mdrun etc?

Thank you,

Dan

Nevensky commented 4 years ago

It is gmx mdrun. The Gromacs installation in this Docker image has OpenMP parallelization, thus no mpi.

Regards, Neven

From: DBurns-Lab notifications@github.com notifications@github.com Reply: Nevensky/gmxplumed reply@reply.github.com reply@reply.github.com Date: 31 August 2020 at 19:44:17 To: Nevensky/gmxplumed gmxplumed@noreply.github.com gmxplumed@noreply.github.com Cc: Subscribed subscribed@noreply.github.com subscribed@noreply.github.com Subject: [Nevensky/gmxplumed] What is the mdrun command? (#7)

Is it gmx mdrun, gmx_mpi mdrun etc?

Thank you,

Dan

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