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create alpha version of optint module

Open mgiulini opened this issue 1 year ago • 1 comments

related to #515. The idea is to create a module that optimizes an interface (provided in input) by properly minimizing the haddock score of the complex.

The first, preliminary step is to implement it as a simple simulated annealing optimization, possibly with some mdref step from time to time to improve the refinement.

Big caveat: if this ever becomes a proper haddock3 module, its execution should be accompanied by clear warning messages that this is very experimental and (so far) untested.

Discussed with @amjjbonvin and @rvhonorato

mgiulini avatar Sep 05 '22 09:09 mgiulini