GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
S. Pronk,Szilárd Páll,9 Authors,E. Lindahl
2013 · DOI: 10.1093/bioinformatics/btt055
7,096 Citations
TLDR
A range of new simulation algorithms and features developed during the past 4 years are presented, leading up to the GROMACS 4.5 software package, which provides extremely high performance and cost efficiency for high-throughput as well as massively parallel simulations.