DL_POLY - A performance overview analysing, understanding and exploiting available HPC technology-Reference-Cited by-同舟云学术

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DL_POLY - A performance overview analysing, understanding and exploiting available HPC technology

Published:2019-04-25 Issue:2-3 Volume:47 Page:194-227
ISSN:0892-7022
Container-title:Molecular Simulation
language:en
Short-container-title:Molecular Simulation

Author:

Guest Martyn F.¹,Elena Alin M.²³,Chalk Aidan B. G.⁴³

Affiliation:

1. Advanced Research Computing, Cardiff University, Cardiff, UK

2. Scientific Computing Department, STFC Daresbury Laboratory, Daresbury, UK

3. Intel Parallel Computing Centre@Daresbury Laboratory, Daresbury, UK

4. Hartree Centre, STFC Daresbury Laboratory, Daresbury, UK

Funder

Engineering and Physical Sciences Research Council

Intel Corporation

Publisher

Informa UK Limited

Subject

Condensed Matter Physics,General Materials Science,General Chemical Engineering,Modelling and Simulation,Information Systems,General Chemistry

Link

https://www.tandfonline.com/doi/pdf/10.1080/08927022.2019.1603380

Reference94 articles.

1. NAMD2: Greater Scalability for Parallel Molecular Dynamics

2. AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules

3. CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

4. GROMACS: A message-passing parallel molecular dynamics implementation

5. GROMACS 3.0: a package for molecular simulation and trajectory analysis

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