[gmx-users] Replica Exchange with GPUs

leandro.bortot at usp.br leandro.bortot at usp.br
Thu Jul 19 20:50:57 CEST 2012

Dear users,

      I'm currently doing some experiments with the implicit solvation  
model running on GPUs with GROMACS.

      I can make simple (conventional MD) simulations using the GPUs,  
allowing great acceleration by using 1 GPU. However, I was wondering  
about how to make Replica Exchange Molecular Dynamics (REMD) with the  
GPUs. I suppose each GPU can be used to run a replica, is this possible?

thanks in advance,
Leandro Bortot

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