Daniel Russel wrote: > Here is my version of the harmonic. It removes the internal scaling > factors since those only make sense given various assumptions about the > system. Instead offers a function which allows you to compute the spring > constant from a standard deviation (and a temperature) if you want those > assumptions to hold. This way harmonic can be used to construct more > complicated potentials as well as to mimic modeller/charm if desired. No > existing code meaningfully depended on the old behavior. The test code > has been patched.
We talked about this before, as obviously anybody that uses the current Harmonic behavior will have to change all of their code. But since nobody appears to care either way (I don't recall seeing any responses to that thread) I will go ahead and commit Daniel's patch later today. You can then figure out how to fix your code. ;)
Ben