Using AMOEBA on Q-Chem (or interface Tinker/Q-Chem)

Questions
#1

Hi,

I want to start a project where I could integrate Tinker simulations with AMOEBA on Q-Chem for QM/MM calculations. These would be essentially protein simulations. I’m familiar with using point charges for simpler QM/MM applications, and I was wondering if there would be some kind of functionality where I could read coordinates from a trajectory with AMOEBA, and using the force field to include the effects on my QM/MM calculations.

Many thanks,

Alex

#2

You want to do Q-Chem with the polarizable AMOEBA force field? There are a few groups who are rumored to have Tinker/Q-Chem interfaces but nothing that’s in the official distribution. (My group had one once, no longer functional, unfortunately.) The requisite multipole integrals exist but our interface is out of date. (It’s a moving target anyway, since Jay Ponder doesn’t make Tinker backwards-compatible.)

#3

Thanks for your reply.

I see. Do you mind sharing the groups’ names so I can try to get in touch with them?

Alex

#4

I am reasonably sure Yinkai Zhang @ NYU was working on this at one point, and (less sure) maybe also (separately) Martin and/or Theresa Head-Gordon at Berkeley. Note also that we do have some Q-Chem + EFP capabilities (Effective Fragment Potential), which is polarizable). That is described in the manual.