Speeding up Molecular Dynamics: Modified GROMACS Code Improves Optimization, Parallelization
Simulation shows a cellulase enzyme attacking a cellulose strand (green) in the presence of lignin (brown). Courtesy of Thomas Splettstoesser, scisstyle.com
In a recent article in Scientific Computing the use of GROMACS by Jeremy Smith and team is highlighted. The article discusses all the research areas GROMACS is used at the Center for Molecular Biophysics.