I’m using GULP to fit a Lennard-Jones potential based on some dimers that were previously calculated with DFT.
I have prepared the input and everything seems to work, however, I’m not able to set the energy shift to be adjusted.
From example22, I should add
just before setting the LJ parameters.
However, when I run GULP, only 4 parameters are fitted (the epsilons and sigmas of my 2 species):
Number of variables = 4
Number of observables = 592
I tried looking for the “vary” command in help, but the command is not found.
From the “shift” entry, I guess “vary” is an alternative to “variables”, so I tried replacing “vary” with “variables”, but had no luck.
How can I fit the shift in order to get better fittings of the LJ parameters?