Fitting LJ (epsilon, Sigma form) for successive configuration files

GULP
1

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,
Prateek.

2

Hi Prateek_Chowdhury,
If you have installed gulp,then there is a folder named Examples .There are lots of examples.A README files gives a short introduction of contents of examples.And some of them is about fitting potentials.
I hope this information is helpful for you.
Best Regards
Sydong

3

Thank you very much sir…
I will try them and let you know.