tlooto
Sign up
Open AccessComputer ScienceChemistry

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

M. Abraham, T. Murtola, R. Schulz, Szilárd Páll, Jeremy C. Smith, B. Hess, E. Lindahl

2015.9.1SoftwareX

DOI: 10.1016/j.softx.2015.06.001

tlooto Summary

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

Abstract

Abstract is not available.

Citation format

ABRAHAM, M., et al. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX, 2015, 1: 19–25.