What types of calculations do the new clients improve speed?
There are primarily two types of calculations we perform, which differ by how we simulate water. The GPU and PS3 clients greatly speed “implicit solvation” simulations, in which water is handled mathematically in a continuum fashion (see the Wikipedia article on implicit solvation for more information). Our SMP client (discussed in our High Performance FAQ and SMP FAQ) will significantly speed “explicit solvent” simulations, where water atoms are handled atom by atom, in an explicit fashion, just like any other atom in our system. Currently, the GPU & PS3 only significantly speed implicit solvation and the SMP client only speeds explicit solvent, so each has its limits, but together they work to give FAH considerably more computational power than ever before.
