3 ms·
Makes me wonder if this will result in any computational chemistry projects needing to be reworked.
by jl6 4y ago
Makes me wonder if this will result in any computational chemistry projects needing to be reworked.
- mch17 4y agoI don’t think it’s likely. A well implemented ab initio calculation will include geometry optimization. It’s possible that some forcefield constants will need to be tweaked in MD jobs, but this is a really small change in the bond length.