GROMACS version: 2021.3
GROMACS modification: No
As the title says, following https://pubs.acs.org/doi/10.1021/acs.jctc.0c00744
But what is the trade off for say 10k atom systems?
GROMACS version: 2021.3
GROMACS modification: No
As the title says, following https://pubs.acs.org/doi/10.1021/acs.jctc.0c00744
But what is the trade off for say 10k atom systems?
There is no FFM in am official version of GROMACS yet. Where the crossover will be is unclear. Probably millions of atoms. And fewer atoms when running at extreme parallelization.