i got a cif file of uio 66 mof and opened it in materials studio and then changed the lattice parameters as per uio 67 mof and then modified it to uio 67 mof by adjusting the benzene rings and then i optimised it by usind forcite but my structure is breaking down after optimsation. i need to know why.
To get the advice, you'd better upload or explain your input data.
Wahida Begum there might some forcefield issues, have you tried with different forcefields?
Sushanta Sethi can you please suggest me a forcefield where i can run it? i have used universal. actually the main problem is that the convergence criteria is not satisfied. what may have done wrong? please need your suggestion.
An-Giang Nguyen i have used universal forcefield in forcite . it is coming that the convergence criteria is not satisfied. what may have gone wrong?can you please give some advice on it?it will be really beneficial. thank you.
Search some published research articles who have used the same material, they might have mentioned about the forcefield. Used the same or COMPASS (as it was developed for a broad list of polymers). You may also change the energy minimization method to smart, steepest descent or conjugate gradient. This may help you to satisfy the convergence criteria.
Sushanta Sethi THANK YOU so much for your suggestion. I am going to try it out.
Sushanta Sethi sir i still am not able to get an optimized stable structure even by varying everything possible in forcite . My structure is still breaking down. can you please guide me through this.
Dear Wahida Begum , I have optimized the structure using COMPASS forcefield, but I don't see any bond breakage in the structure. I have attached the image below. Pl check.
Sushanta Sethi sir in the pic where the inital structure is shown, did you opened it in some other ways. because in the file which i gave you it was not like that. i am attaching a picture.
They both are the same. Please change the display style from Default to Original.
Right-click on the structure-Display style-Lattice-Display style-Original.
Sushanta Sethi thank you so much sir. you have been a great help. I am new to material studio so i really needed help. I hope I can again seek guidance from you.
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