JH&DC: Go over the outline for the bespokefit/qcsubmit paper.
JH: Some outstanding questions to go over before we share the outline for feedback.
should we talk about the ability to do whole forcefield fits?
General just mention in one or two lines as other wise it will muddy the nice message behind the bespokefits.
Should we combine the bespokefit and QCSubmit paper?
If we want more papers we should split them but this takes a lot of time. General- make one application note paper that introduces both peaces of software as a reference for future work. Manly concentrating on the features of bespokefit.
Should we show off the ability to fit to ani scans?
General- this is not new but everyone wants to do it so defiantly worth mentioning and showing that we can. Due to problems with convergence try and find a molecule which works (or some settings) and show the fits and scans?
Should we introduce the different torsion fitting methods we used in the study (with(out) restrains, including the RMSD in the objective function). General- as there is not a big difference in performance we don’t need to go into a lot of detail but it is worth introducing maybe in the SI so we can reference it later.
Can someone run the FE calculations on the TYK2 system if we make the forcefield.
Simon will run the calculations if I make the bespoke forcefields.
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