custom atom numbers
Posted: Wed Dec 27, 2023 12:07 am
I wish to keep atom numbers I have assigned, but WebMO Build re-orders the atoms. For example I have a hydroxide-4-water cluster, atoms1-14. If I add a CH3 to one O to make methanol, WebMO makes C #15 initially, but doing a SP calculation or opening the z-matrix tool, changes C to atomno = 1. My numbering after all has certain logic, i.e. all the contiguous H's and O's are number continuously.