VerticalNews Physics
Welcome to VerticalNews!
RECEIVE OUR FREE NEWSLETTERON PHYSICS
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...
Click here for more articles from Chemical Theory and Computation
Source: VerticalNews Physics (2009-11-10)
|
