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Checkpoint Files

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How to Restart or Extend a GROMACS MD Simulation After a Crash or Timeout

28

Jul

Restart a crashed GROMACS run from its checkpoint and extend a short one with gmx convert-tpr. Learn the exact commands and fix the common errors.

Posted in: Molecular Modeling ,

Tags: Checkpoint Files , convert-tpr , GROMACS , HPC , Molecular Dynamics , Simulation Restart ,

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STEM Skills Lab is a team of scientific experts from diverse backgrounds who have more than a decade of experience in Sequence Bioinformatics, Structural Bioinformatics, Drug Discovery and Designing, Multiscale Modeling of Bio (Chemical) processes, and Modeling of High energy Materials using advanced computational techniques.