[gmx-users] Hamiltonian replica exchange

[Berk Hess]

Hi,

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.

Berk


> 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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