From: "OZGE ENGIN" <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <[email protected]>
To: [email protected]
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
-------------------------------------------
Why?
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.
Berk.
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