Dear All, I'd like to know, wether QE is capable of modelling a dehydration reaction? As far as I've seen, the NEB method is suitable only for solid-state reactions with retention of the stoichiometry...
I have a sodium sulfonate, which degrades from a tetrahydrate to a dihydrate in a topotactic way and I'd like to know, which water molecules are the ones that stay in the crystals and which are the ones, that leave... I tried to simply remove the questioned molecules and do a vc-relax - but it didn't "move" very much. Maybe this method is tuneable - using some "extra forces"? Thanks a lot for help, Guntram Guntram Schmidt University of Halle/Saale, Germany
