GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

SoftwareX - Tập 1-2 - Trang 19-25 - 2015
M Abraham1, Teemu J. Murtola2, Roland Schulz3,4, Szilárd Páll1, Jeremy C. Smith3,4, Berk Hess1, Erik Lindahl5,1
1Theoretical Biophysics, Science for Life Laboratory, KTH Royal Institute of Technology, 17121 Solna, Sweden
2Center for Biomembrane Research, Department of Biochemistry and Biophysics, Stockholm University, SE-10691 Stockholm, Sweden
3Department of Biochemistry and Cellular and Molecular Biology, University of Tennessee, M407 Walters Life Sciences, 1414 Cumberland Avenue, Knoxville, TN 37996, United States
4Oak Ridge National Laboratory, 1 Bethel Valley Road, Oak Ridge, TN 37831, United States
5Center for Biomembrane Research, Department of Biochemistry & Biophysics, Stockholm University, SE-10691 Stockholm, Sweden

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