So far, we have not been able to test the accuracy of the pyamff feature because the calculator that I have puts out forces that are orders of magnitude too small and doesn't appear to have any significant changes in potential energy with distance. It is likely that my model is just poorly trained, but it would be nice to have assurance that it is not an issue with the pyamff implementation.
It would be nice to have a simple (even lj2) model that has been shown to output results consistent with physics, which we could use to test/demonstrate pyamff support
So far, we have not been able to test the accuracy of the pyamff feature because the calculator that I have puts out forces that are orders of magnitude too small and doesn't appear to have any significant changes in potential energy with distance. It is likely that my model is just poorly trained, but it would be nice to have assurance that it is not an issue with the pyamff implementation.
It would be nice to have a simple (even lj2) model that has been shown to output results consistent with physics, which we could use to test/demonstrate pyamff support