Closed mphoward closed 1 month ago
On it!
@clpetix I apologize for creating more work for you! After talking to my student (the user of this potential), I think it makes the most sense to define:
(a/2-b)
a/2
(location of the transition state)
instead of a
and b
, i.e redefining the variables a bit.
Then I suggest the following naming/documentation:
V_barrier
Potential barrier height between the two minima as measured between the first minimum and maximumr_tr
location of the transition state where the potential barrier is maximumr_0
location of the first minimumV_offset
Potential height in the activated state with respect to the first minimumThen, in the documentation we can mention the equation for the location of the second minimum etc.
Does this sound good and makes sense? Feel free to ping me if you need input/help!
We updated the unit tests to make sense. The new implementation means that the differences of r
, r0
, and r1
could all be shifted arbitrarily without messing with the energies or forces.
This should be ready for y'all to review @astatt @mphoward !
@clpetix Can you polish this one off with documentation when you get a chance?