Hello Lee-Ping, Yes I am trying to fit the vdW parameters of bromide ion. As you said the energy of the entire cluster is not a proper descriptor for this parameterization, is there a way to consider a complexation energy? Or the energy of just the ion? Would it be possible to consider for the fitti...

Hello, I am trying to parameterize the non bonded force field of a bromide ion in water exploiting the ForceBalance approach. I have performed Gaussian calculation of 32 and 128 water molecules cluster and built the qdata.txt and all.gro in order to apply a fitting. I have done a few attempts but th...