gromacs

Versatile package for molecular dynamics calculations
http://www.gromacs.org/

Current version
2016.3

gromacs requires the following formulae to be installed:
cmake 3.9.3_1 Cross-platform make
fftw 3.3.6-pl2 C routines to compute the Discrete Fourier Transform
gsl 2.4 Numerical library for C and C++

Formula history

FX Coudert gromacs: migrate from homebrew/science