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TUHH-TVT / openCOSMO-RS_cpp

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Conformal and Tautomeric Equilibria #4

Open kainszs opened 6 months ago

kainszs commented 6 months ago

Good morning,

I read in Mr. Klamt's book that COSMOtherm calculates the population of conformers according to the Boltzmann distribution. Do you also see the potential to implement this in the OpenCOSMO software? How extensive do you think it would be?

Best regards from Mainz, Kai

simonmb commented 6 months ago

This is something on our ToDo list. But this is a larger item, since you just do not only need to implement the conformer equilibrium but also need to develop an efficient way to get relevant conformers in different solvents. If you already have conformers/tautomers and really want to try out you can also implement it as an additional iteration loop around the openCOSMO-RS calculation feeding in the conformers as separate molecules and converging the weighting factors by changing the conformers concentration.

simonmb commented 6 months ago

Let's keep this open until we implement this...