[gmx-users] REMD problem

[Justin A. Lemkul]

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.

http://www.gromacs.org/Documentation/How-tos/REMD#Execution_Steps

-Justin

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================