The official release of GROMACS 2018 is now available.
GROMACS is one of the major software packages for the simulation of biological macromolecules.
Highlights from this update include:-
- PME long-ranged interactions can now run on a single GPU, which means many fewer CPU cores are needed for good performance.
Optimized SIMD support for recent CPU architectures: AMD Zen, Intel Skylake-X and Skylake Xeon-SP.
The AWH (Accelerated Weight Histogram) method is now supported, which is an adaptive biasing method used for overcoming free energy barriers and calculating free energies (see http://dx.doi.org/10.1063/1.4890371).
- A new dual-list dynamic-pruning algorithm for the short-ranged interactions, that uses an inner and outer list to permit a longer-lived outer list, while doing less work overall and making runs less sensitive to the choice of the “nslist” parameter.
- A physical validation suite is added, which runs a series of short simulations, to verify the expected statistical properties, e.g. of energy distributions between the simulations, as a sensitive test that the code correctly samples the expected ensemble.
- Conserved quantities are computed and reported for more integration schemes - now including all Berendsen and Parrinello-Rahman schemes.