Hello Prof Gale…
I am new to GULP. I am currently trying to fit LJ parameters (Sigma, epsilon form, not A B form) for the generated configurations (xyz) for a solid crystal, after relaxing (geometry optimization). I shall be highly obliged if you help me with any model gulp script, or suggest me to look at any of the example scripts given in the official website on that.
I also need to keep the partial charges on the atoms maintained during the fitting as well.
With kind regards,