Hi All

I am using Amber 16 for QM/MM calculations with gaussian as external interface. I want to do a transition state (ts) search for an enzyme-substrate complex. the Amber input file (attached) does not allow me to add optimization (opt=ts) keyword in the route section ofGaussian input file. If anyone has used Amber and Gaussian for a ts search, could you please let me know how to get around this and set up QM/MM simulations.

More Khushboo Bafna's questions See All
Similar questions and discussions