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ENERGY bug, gromacs 2024 + plumed 2.9 #1205

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invemichele opened this issue Feb 18, 2025 · 0 comments
Open

ENERGY bug, gromacs 2024 + plumed 2.9 #1205

invemichele opened this issue Feb 18, 2025 · 0 comments

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@invemichele
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There is an issue with gromacs 2024+plumed 2.9 when using ENERGY as CV.

Here is the result of this tutorial with gromacs 2023 (blue) vs gromacs 2024:
(dumping energy force with DUMPFORCES ARG=ene STRIDE=500 FILE=FORCES)

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As you can see with the new gromacs version the multithermal simulation is not working anymore.

I tried with METAD as well, metad: METAD ARG=ene PACE=500 SIGMA=10 HEIGHT=0.1, and the results are more subtle but I don't get these much differences when biasing e.g. phi

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I have no idea where to look to debug this, but let me know if I can do anything to help!

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