MACE + TIP3P? #787
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Hello, I'm trying to find ways to speed up my solution-phase simulations using the MACE-OFF23(M) model, and the largest contributor to the slowdown is the solvent. I am wondering if anyone has tried or has thoughts on using two FF models, MACE for the solute and a fast water model for the explicit solvent? Of course the interface could be tricky, but still the MACE atoms should still be able to "see" the solvent atoms, and TIP3P could just pull from a list of atomic charges to "see" the MACE atoms, no? |
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Replies: 4 comments
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@jharrymoore can probably help you on that with OpenMM. |
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Hi! There have certainly been some efforts in that direction. In direct analogy with QM/MM, it has been done with both mechanical and electrostatic embedding. For the latter, I would look at the emle package, although I don't think the published version currently supports mace. You can also look at the mace-md package which will do mechanical embedding of MACE within a classical forcefied. I maintain mace-md so do feel free to open an issue there and I can provide some more specific advice |
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Also just to add: don't expect great results from mechanical embedding. |
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Excellent, thank you both for the helpful discussion! |
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Hi! There have certainly been some efforts in that direction. In direct analogy with QM/MM, it has been done with both mechanical and electrostatic embedding. For the latter, I would look at the emle package, although I don't think the published version currently supports mace. You can also look at the mace-md package which will do mechanical embedding of MACE within a classical forcefied. I maintain mace-md so do feel free to open an issue there and I can provide some more specific advice