Ligand Ideality

Started by spvincent

rmoretti Staff Lv 1

The ideality of a ligand refers to the bond lengths and angles. Due to the way the structures can be built, there's some flex in bond lengths and angles, and the ideality score measures how far they are from ideal.

Using Wiggle or MMFF Wiggle should allow minimization of the bond lengths and angles along with the rest of the conformation, and should improve the ideality subscore, at least if the ligand is in a relatively decent position.

jeff101 Lv 1

We already have LUA commands for normal wiggle, but it would help to also have a LUA command to do MMFF Wiggle on the ligand. I think the only input it needs is the # of iterations to run.