Search found 2 matches
- Tue Jul 16, 2019 1:49 am
- Forum: ForceBalance : Automatic Optimization of Force Fields and Empirical Potentials
- Topic: Acqueous anion force field parameterization
- Replies: 3
- Views: 665
Re: Acqueous anion force field parameterization
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...
- Mon Jul 15, 2019 1:50 am
- Forum: ForceBalance : Automatic Optimization of Force Fields and Empirical Potentials
- Topic: Acqueous anion force field parameterization
- Replies: 3
- Views: 665
Acqueous anion force field parameterization
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...