Hello
I am trying to run Hamiltonian replica exchange on dialanine in vacuo with
langevin dyn.
In this system, as far as I can see, when a test exchange of coords is attempted, the hamiltonians are also exchanged. This is a problem
since the probability of exchange is always one...
Is there something wrong with the GRECSEN subroutine that is called to send and receive energies?
Thanks
George
