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Here post your question We are simulating a protein Graphene oxide system in water. The parameterization for Graphene oxide is done through the antechamber. Can I use those parameters to simulate when I use charmm36 for protein?
If not, is there any way to generate parameters for GO in charmm36?
You can’t mix force fields.
You would have to derive suitable parameters for it.
First place to start is to do an extensive literature search and see if anyone has previously simulated graphene oxide using charmm36.
If you can’t, then you will then need to put in the work to parameterise it yourselves.
If you and your group are novices using MD, and graphene oxide is important for the work, you may want to rethink the forcefield you are using. If you can find existing parameters for any forcfield, out there, for both graphene oxide and proteins then you might need to use that instead.