Can this software be used in conjunction with plumed for enhanced sampling？

[zhangchenyu-USTC]

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?

[abhijeetgangan]

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.

[zhangchenyu-USTC]

OK，thanks.

[orionarcher]

Thank you for asking @zhang1045343477, I am going to convert this to a discussion.