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Chemical Theory and Computation
Studies from W. Jiang et al provide new data on chemical theory and computation
November 10th, 2009
According to a study from the United States, "Distributed Replica (REPDSTR) is a powerful parallelization technique enabling simulations of a group of replicas in a parallel/parallel fashion, where each replica is distributed to different nodes of a large cluster [Theor. Chem. Acc. 2003, 109,140]. Here, we use the framework provided by REPDSTR to combine a staged free energy perturbation protocol with replica-exchange molecular dynamics (FEP/REMD)."
"The structure of REPDSTR, which allows multiple parallel input/output (I/O), facilitates the treatment of replica-exchange to couple the N window simulations corresponding to different values of the thermodynamic coupling...
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Source: VerticalNews Physics (2009-11-10)