ramess101
commented
6 years ago At any rate, this plot shows the optimized values of mu with respect to temperature (very similar to what Potoff reported, see below):
And I get a very consistent VLE curve:
The multiple state points code is significantly slower. Fortunately, the Golden search optimization converges very quickly, e.g. within 10 to 15 iterations. Still, I should talk with Michael to figure out how I can make the MBAR routine faster. For example, most of the state points are unnecessary at distant temperatures, but the code currently solves all of them simultaneously. Also, I rebuild my u_kn matrix for every iteration of mu, and then I create a new instance of the MBAR class. Even when I provide a good initial guess for the reduced free energies, I think it is slow to build the matrix that is extremely large.