GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

作者：M. Abraham, T. Murtola, R. Schulz, Szilárd Páll, Jeremy C. Smith, B. Hess, E. Lindahl · 年份：2015 · DOI：10.1016/j.softx.2015.06.001 · 被引用次数：24353 · 研究领域：Computer Science

GROMACS is one of the most widely used open-source and free software codes in chemistry, used primarily for dynamical simulations of biomolecules. It provides a rich set of calculation types, prepa ...