[gmx-users] REMD equilibration

SebastianWaltz sebastian.waltz at physik.uni-freiburg.de
Fri Mar 23 10:52:06 CET 2012

On 03/23/2012 10:41 AM, francesco oteri wrote:
> Dear gromacs users,
> I have to perform REMD simulation, but since it is the first time I apply
> this tecnique I have a question regarding system equilibration.
> As far as I know, befaore starting the REMD each replica has to be
> equlibrated. The equilibration has to be carried out in the NPT ensemble
> or only in the NVT?
Depends on the ensemble you want to simulate. If the replica you are
interested in should be simulated in NVT you should equilibrate this
replica well and take care that all replicas have the same volume
(meaning that the replicas with higher T have very high pressures). You
also can simulate each replica in an NPT ensemble (and also equilibrate
the replicas with NPT). When the pressure is included in the Metropolis
criteria for the exchange of the trajectories.    
> Thanks in advance, Francesco
all the best


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