simtk.org

Can we update a TabulatedFunction in a Custom*Force without reinitializing the Context?

I have tried to do it using the following procedure, but it does not work.
After assigning a new_value to the TabulatedFunction, I calculated the energy. The energy is still based on the old values of the TabulatedFunction, not the new_value.

Thanks,
Xinqiang

Currently, no, you can't do that. In principle we could add a feature to do it though.

This feature would be very helpful for running many meta dynamics like algorithms, which need to repetitively modify the biasing potential and these biasing potential can be represented by the tabulated functions.

Will adding this feature involve a lot work?

Thanks,
Xinqiang

Yes, it would be a major new feature. But it might be worth doing.