[gmx-users] REMD problem

Justin A. Lemkul jalemkul at vt.edu
Wed Sep 28 19:58:00 CEST 2011

Liu, Liang wrote:
> Hi everyone,
> I tried to use Gromacs to run REMD simulation.
> Firstly a set of (md#).mdp file are make and the grompp command can 
> generate the same amount of (md#).tpr file.
> Assume # = 10,
> then I tried to run REMD as mdrun -s md.tpr -np 10 -replex 10.
> However, a fetal error shows as "Need at least two replicas for replica 
> exchange (option -multi)", what is this for? Thanks.

You have to use the -multi flag.  Otherwise all mdrun does is run md.tpr and try 
to do REMD with nothing.




Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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