normal System blows up when restarting with Martini3-Go?

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11 months 5 days ago #9667 by smith.12510
Hi,

With gmx 2022.1, I can get a multi-microsecond run with my system (Martini3, Go model). Everything looks good. But when I try to restart from a checkpoint file, the virtual beads (and only these beads) are launched away and the system crashes within 5-6 steps.

I assume Gromacs is forgetting the exclusions involving the virtual atoms? Doesn't the checkpoint file contain this information?

I tried to re-prepare the system with gmx grompp, but the virtual beads are still launched away.

In an independent run, I am able to restart this same system using the elastic network model instead. Any ideas?

Best,
Harper

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11 months 2 days ago #9669 by smith.12510
Replied by smith.12510 on topic System blows up when restarting with Martini3-Go?
Hi,

This bug doesn't seem to exist for the 2020.5 version. So to summarize, at least for my system (Martini3-Go), gromacs 2022.1 and 2023.2 are both bugged.

Harper

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