Can this software be used in conjunction with plumed for enhanced sampling？ #130
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Can this software be used in conjunction with plumed for enhanced sampling? Can it be combined with ase to do enhanced sampling through ase? If possible, what should be done? |
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Replies: 3 comments
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It should be possible if you can swap the ase calculator with the torchsim model to compute energy and forces. https://wiki.fysik.dtu.dk/ase//_modules/ase/calculators/plumed.html#Plumed (In Although, I am not yet sure how batching would work in this setup. If I get more request for plumed integration in torchsim then I can try implementing it. |
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OK，thanks. |
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Thank you for asking @zhang1045343477, I am going to convert this to a discussion. |
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It should be possible if you can swap the ase calculator with the torchsim model to compute energy and forces.
https://wiki.fysik.dtu.dk/ase//_modules/ase/calculators/plumed.html#Plumed (In
compute_energy_and_forces)https://gitlab.com/Sucerquia/ase-plumed_tutorial
Although, I am not yet sure how batching would work in this setup. If I get more request for plumed integration in torchsim then I can try implementing it.