many thanks for your new ressources on your homepage !
...is it possible that it does not make sense to try to optimize a 2,2,2trifluoroethanol molecule model for the (current) additive Charmm force field in stead of waiting for the next generation of force fields that will allow for explicit representation of polarization effects (which could be expected to be quite important in 2,2,2trifluoroethanol/water mixtures as fluor atoms are extremely electrophilic)? If not: how much time would you say is necessary if I start as a beginner in parametrization
to build a more suitable TFE model for building good TFE/water boxes which can reproduce experimental properties more accurately ?
many thanks for your response in advance,