esp restrain


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Before you start coding it is key to understand the code, how it solves the equations you are interested in. You should not make guesses. What I recommend you do is to take the RESP paper and match up the coded equations to those in the paper. This will give you an understanding of what the code does and how it relates to the paper. Using the "q0" parameter should give you equation 1, at least when I match up the code. The b variable seems to match up with your b-variable in your equation 3.

I am not going to open files with binaries because of security issues. Have you done some tests that allow you to compare to the published data? This will allow you to test for correctness.

Bert