galaxyproject / galaxyproject/training-material

MD : NVT equilibration step

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#3,224 2 comments 0 reactions 1 assignee Claimed by @simonbray View on GitHub
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@simonbray
Hello,
In the tutorial : https://training.galaxyproject.org/training-material/topics/computational-chemistry/tutorials/setting-up-molecular-systems/tutorial.html at NVT equilibration step, I couldn't get temperature convergence to 300K.
In the video, at 36:33 min, I got similar values as yours starting with -839375 K but at 36:38 min you are doing the `Extract energy components` graph and got 293.4 K. I didn't catch what you did between those 2 time points. May you clarify this step ?
Cheers,

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