GROMACS 3.0: a package for molecular simulation and trajectory analysis
GROMACS 3.0: a package for molecular simulation and trajectory analysis
E. Lindahl,B. Hess,D. van der Spoel
2001 · DOI: 10.1007/S008940100045
6,286 Citations
TLDR
The design includes an extraction of virial and periodic boundary conditions from the loops over pairwise interactions, and special software routines to enable rapid calculation of x–1/2.