Erik R. Lindahl

Research topics

• Protein Structure and Dynamics · 3 papers
• Machine Learning in Materials Science · 2 papers
• Advanced Chemical Physics Studies · 1 paper
• Spectroscopy and Quantum Chemical Studies · 1 paper
• Mass Spectrometry Techniques and Applications · 1 paper
• Computational Drug Discovery Methods · 1 paper

Frequent co-authors

• David van der Spoel · 3 papers
• Berk Hess · 3 papers
• Gerrit Groenhof · 1 paper
• Alan Edward Mark · 1 paper
• Herman J. C. Berendsen · 1 paper
• Carsten Kutzner · 1 paper
• Sander Pronk · 1 paper
• Szilárd Páll · 1 paper

Papers

1. GROMACS: Fast, flexible, and freeJournal of Computational Chemistry · 2005 · 19,704 citations

   This article describes the software suite GROMACS (Groningen MAchine for Chemical Simulation) that was developed at the University of Groningen, The Netherlands, in the early 1990s. The software, written in ANSI C, originates from a parallel hardware project, and is…

2. GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular SimulationJournal of Chemical Theory and Computation · 2008 · 16,231 citations

   Molecular simulation is an extremely useful, but computationally very expensive tool for studies of chemical and biomolecular systems. Here, we present a new implementation of our molecular simulation toolkit GROMACS which now both achieves extremely high performance on single processors…

3. GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkitBioinformatics · 2013 · 7,748 citations

   MOTIVATION: Molecular simulation has historically been a low-throughput technique, but faster computers and increasing amounts of genomic and structural data are changing this by enabling large-scale automated simulation of, for instance, many conformers or mutants of biomolecules with or without…