How would you build a diblock copolymer monomer using Gaussian?
I would like to receive guidance or feedback on the following or any other methodology, please.
1)
I am going to run MD of diblock copolymers. To build my model I am attempting use Gaussian to optimize the structure of each monnomer block and do the assignment of partial charges through DFT. Then, I would connect both monomers and start growing my diblock copolymer to a given degree of polymerization.
2)
I am going to run MD of diblock copolymers. To build my model I am attempting use Gaussian to optimize the structure of each monnomer block and do the assignment of partial charges through DFT. Then, I would connect both monomers, optimize the whole structure of the diblock copolymer monomer and redo the assigment of partial charges before I start growing my diblock copolymer to a given degree of polymerization.
Thanks in advance!