Needs for natively supporting Hamiltonian replica exchange functionality of PLUMED
PLUMED has a hack to enable fully general replica exchange in GROMACS by sending over coordinates of one replica to the instance for another replica and evaluating the foreign Hamiltonian there.
There are three options for this PLUMED functionality:
- Maybe we can come up with a subset off all possible Hamiltonian changes which could be implemented natively in GROMACS without sending over coordinates (which is bad for performance because the DD machinery needs to be reset).
- Have an API for sending coordinates to another instance and for evaluating the foreign Hamiltonian,.
- Keep the current hack by PLUMED.