Hi Experts,

1. I want to determine the UFF and Dreiding force field parameters for a MOF structure with GULP integrated module in Materials Studio. The only matter that is confusing here for me is that what is the difference between fitting force field parameters to a structure or just assigning the general parameters as they appear in the papers and the force filelds in materials studio.

2. Additionaly, I have a kind of MOF which the only information about it is the experimental structure and some physical properties. How can I set some observables for fitting process? Is it necessary to have these observables in firring process?

3. Moreover, I always receive a kind of error when I want to fit the force field parameters which says that the input for UFF1 is incorrect but it is as it seems in the library of GULP.

I have attached the UFF file which the programs says the error is in line 134 of it.

Thanks for your help,

Ahmad