[gmx-users] REMD equilibration

Kukol, Andreas a.kukol at herts.ac.uk
Fri Mar 23 10:53:33 CET 2012

Hi Francesco,

It should be the same ensemble, in which you want to carry out the production REMD.


From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] On Behalf Of francesco oteri
Sent: 23 March 2012 09:41
To: Discussion list for GROMACS users
Subject: [gmx-users] REMD equilibration

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?

Thanks in advance, Francesco

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