[gmx-users] Cross-linking of polymers

Tree tree.csc at gmail.com
Mon Mar 23 04:14:30 CET 2009

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!!


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