Abraham, Mark2015-12-100192-8651http://hdl.handle.net/1885/50558Several improvements to the previously optimized GROMACS BlueGene inner loops that evaluate nonbonded interactions in molecular dynamics simulations are presented. The new improvements yielded an 11% decrease in running time for both PME and other kinds of GROMACS simulations that use nonbonded table look-ups. Some other GROMACS simulations will show a small gain.Keywords: BlueGene; GROMACS; PowerPC; rounding; SIMD optimization; Molecular dynamics; Table lookup; Optimization; article; computer program; molecular dynamics; Molecular Dynamics Simulation; Software BlueGene; GROMACS; PowerPC; rounding; SIMD optimization; table lookups201110.1002/jcc.217662016-02-24