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optimization of separate molecules connecting to each other

Masoud Nahali
masoudnahali@gmail.com


Dear FF Users

Hi


I am going to optimize a system containing 3 separate molecules and 2 counter ions. It is tricky since not only the chemical bonds but also the van der Waals bonds must be optimized. Using Firefly we connected different parts with NONVWD, otherwise FF doesn't start optimizing such cases. However it is difficult to get SCF convergence of the system. Is it reasonable to find a local minimum for the system ? I appreciate any comment in advance to overcome and figure the issue out. Best Wishes, m

Attached please find the input-output files.


Sincerely Yours
Masoud Nahali
SUT

This message contains the 3438 kb attachment
[ Ca-177.zip ] input-output files


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