I have been performing simulations with the all-atom AMOEBA force field using the MSTLangevinIntegrator. Recently, I wanted to use the replica exchange module of openmmtools to accelerate the simulations. However, I am unsure whether the module supports the AMOEBA force field (custom forces) and customIntegrators. If not, could you advise on which parts of the module should be modified to ensure compatibility?
Hi, openmmtools devs!
I have been performing simulations with the all-atom AMOEBA force field using the MSTLangevinIntegrator. Recently, I wanted to use the replica exchange module of openmmtools to accelerate the simulations. However, I am unsure whether the module supports the AMOEBA force field (custom forces) and customIntegrators. If not, could you advise on which parts of the module should be modified to ensure compatibility?