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MD GIFs: keep view coordinates when ligand has drifted #1051

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JenkeScheen opened this issue May 10, 2024 · 1 comment · Fixed by #1057
Closed

MD GIFs: keep view coordinates when ligand has drifted #1051

JenkeScheen opened this issue May 10, 2024 · 1 comment · Fixed by #1057
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@JenkeScheen
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This kind of stuff happens quite often we run MD on weak binders. I suspect that during dataviz there's a step that focusses the view on the ligand, instead we should just be sticking to the canonical pocket view.

Mpro-P0057_0B-7a5bf7a1724589a9e8f39375dffe77523874e92b8c2a3749464ac9eaeb40518d+UJFDJUBIAPUKQV-UHFFFAOYNA-N_6cfe4766-f037-43f3-b858-4fe66f4fd9c4-VCBAXHXSQRWALH-UHFFFAOYNA-N

@hmacdope
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I think what is happening is that the view is maintained but the simulation is drifting, we need to align the simulation to the canonical coordinates, (should be easy by RMSD imaging, e.g in MDAnalysis.)

@hmacdope hmacdope added this to the 0.4.1 milestone May 26, 2024
@hmacdope hmacdope mentioned this issue May 27, 2024
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2 participants