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DLM: what’s the difference between these two slides?
TG: left graph is G, right graph is inverse, which is used in transformations. We build the left hand side but use the right hand side.
BS: how are ICs generated?
TG: I use geomeTRIC, then I add NB coordinates by treating them as a pair
BS: Would you use 1-5 internal distances?
TG: Yes, they’d be in the NB part. We want to account for that and project out of the bonds/angles. 1-4s also.
BS: might you need to account for stretch-bond or angle-bend coupling?
TG: yeah that’d be interesting, I could zero the black squares on slide 7
PB: slide 16 – aren’t the right hand axes very low?
TG: Yes – it’s only for the 4-5 bond, and you could interpret it as the bond doesn’t need to move much.
LPW: it is possible to completely represent all possible changes in a molecule using interatomic distances. My suggestion is that you try a Gram-Schmidt orthogonalisation