Treating IntraEnergy wrongly
Opened this issue · 1 comments
keisuke-yanagisawa commented
According to the AutoDock Vina paper (Trott & Alson, 2010), the optimization is done based on
Line 18 in a7e916b
Here is the score calculation function of optimizer, and it calculates inter-molecular energy only. it should be updated to sum intra-molecular energy also.
it causes the wrong order of output poses.
restretto/src/fraggrid_main.cc
Line 519 in a7e916b
the process ordering output poses uses the optimization scores, resulting in
keisuke-yanagisawa commented
Code modification is minimum: add mol.getIntraEnergy()
to the output of calcscore()