[gmx-users] Hamiltonian replica exchange

Berk Hess gmx3 at hotmail.com
Wed Oct 15 10:43:29 CEST 2008


What do you mean exactly with Hamiltonian replica exchange?

There is a (hidden) implementation of Hamiltonian exchange
for the free energy coupling parameter lambda in 4.0.
This uses delta_lambda*dH/dlambda iso delta_H,
which is why it is hidden.
In 4.1 we will use delta_H.


> From: arloa at mail.fcq.unc.edu.ar
> To: gmx-users at gromacs.org
> Date: Tue, 14 Oct 2008 14:20:55 -0300
> Subject: [gmx-users] Hamiltonian replica exchange
> Hi,
> Is Hamiltonian replica exchange implemented in gmx 4.0?
> can't find it in the manual.
> Marcos.
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