Closed stephaniewankowicz closed 9 months ago
We currently oversample conformations outside of rotamer wells (60 degrees on both side of the rotamer at steps of 10 degrees).
We should test reducing the width of this sampling but potentially sample more finely (will this cause more CPLEX issues?).
When exploring this with qFit EM, this reduced a lot of rotamer outliers.
We currently oversample conformations outside of rotamer wells (60 degrees on both side of the rotamer at steps of 10 degrees).
We should test reducing the width of this sampling but potentially sample more finely (will this cause more CPLEX issues?).
When exploring this with qFit EM, this reduced a lot of rotamer outliers.