Dear All: I appreciate your care and help all the time. As you may know I am trying to simulate polymer behaviors.
Recently I have been focusing on cross-linking phenomenon of polymers. As far as I understood, cross-linking include bond breaks in one polymer chain and bond occurrences among broken chains. I guess OPLS-aa is not suitable for this purpose, and my question is this. Is my guess correct? If so, what others can be used for this purpose? ReaxFF or RWFF? Additionally, should I combine those potentials (ReaxFF or RWFF) with OPLS-aa force fields to mimic cross-linking (comes from RWFF etc.) of a realistic polymers (comes from OPLS-aa)? Thank you so much!! Sincerely, Kim
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