[gmx-users] problem with mdrun performing replica exchange MD

Fri Nov 23 10:44:47 CET 2007

Hi Berk,

I indicated the number of replicas with -multi option. In additon, I have compiled Gromacs with MPI support.

I used the following command line:

mdrun -s simul0.tpr -multi 16 -reseed -1 -replex 2500

-----Original Message-----
From: "Berk Hess" <gmx3 at hotmail.com>
To: gmx-users at gromacs.org
Date: Fri, 23 Nov 2007 10:36:57 +0100
Subject: RE: [gmx-users] problem with mdrun performing replica exchange MD

>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: gmx-users at gromacs.org
>Subject: [gmx-users] problem with mdrun performing replica exchange MD
>Date: Fri, 23 Nov 2007 11:30:53 +0200
>Hi All,
>I am performing replica exchange molecular dynamics simulation(REMD). I 
>have 16 replicas each of which has a peptide with different conformation. 
>After obtaining .tpr files (at desired temperatures) for each replicas, I 
>loaded them via mdrun, but I got the following error:
>Fatal error:
>Nothing to exchange with only one replica

I guess there are two possibilities.
Or you did not use the -np option of mdrun to set the number of replicas,
or you have not compiled Gromacs with MPI support.


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