Abraham, MarkGready, Jill2015-12-081549-9618http://hdl.handle.net/1885/35582We address the question of constructing a protocol for replica-exchange molecular dynamics (REMD) simulations that make efficient use of the replica space, assess whether published applications are achieving such "mixing" efficiency, and provide a how-to200810.1021/ct800016r2015-12-08