[gmx-users] problem with mdrun performing replica exchange MD
OZENGIN at KU.EDU.TR
Fri Nov 23 10:44:47 CET 2007
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
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
>From: "OZGE ENGIN" <OZENGIN at KU.EDU.TR>
>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
>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:
>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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