GNMT FSAPT example only uses gly as seed, which is incorrect now that we learned how to properly do "dual FSAPT" from Dr. Patkowski.
We will probably want to have multiple use cases anyway. One with a single seed fragment (maybe chorismate mutase), one with two seed fragments where the interaction energies of both are crucial (Tdp1?), and one with two or more fragments where one fragment has a higher importance (GNMT).
I also think Thomas' analysis scripts are going to break once we start exploring with ISAPT because the link-atom printing is going to mess with the file reading and may also have a less predictable output format depending on the # of link atoms present in the linking fragment C. Ugh.
GNMT FSAPT example only uses gly as seed, which is incorrect now that we learned how to properly do "dual FSAPT" from Dr. Patkowski.
We will probably want to have multiple use cases anyway. One with a single seed fragment (maybe chorismate mutase), one with two seed fragments where the interaction energies of both are crucial (Tdp1?), and one with two or more fragments where one fragment has a higher importance (GNMT).
I also think Thomas' analysis scripts are going to break once we start exploring with ISAPT because the link-atom printing is going to mess with the file reading and may also have a less predictable output format depending on the # of link atoms present in the linking fragment C. Ugh.