Christopher Bayly

Bad optimized geometry for sulfonic and phosphonic acids

10

A Drugbank molecule with sulfonic and phosphonic acids optimizes with smirnoff99Frosst to bad geometries: valence angles O-P,S-O too large or small, S-O-H angle too small, and 1-4 distance O=S-O-H too...

Bad C-O single bond length for ethers

4

b15 with smarts `[#6X4:1]-[#8X2H0:2]` has an egregiously short `length="1.370"` ; could we please change this to an improved `length="1.430"` as a starting point?