[gmx-users] REMD equilibration

francesco oteri francesco.oteri at gmail.com
Fri Mar 23 11:09:52 CET 2012

I understand,
I am planning to run REMD between 300 and 600 K, so I think it is better
equlibrating in NVT ensemble because at high temperature
water evaporates, is it?


Il giorno 23 marzo 2012 10:53, Kukol, Andreas <a.kukol at herts.ac.uk> ha

> Hi Francesco,
> It should be the same ensemble, in which you want to carry out the
> production REMD.
> Andreas
> >>>>>>>>>>>>>>>
> 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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Cordiali saluti, Dr.Oteri Francesco
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