Neighbor List Artifacts in Molecular Dynamics Simulations-Reference-Cited by-同舟云学术

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Neighbor List Artifacts in Molecular Dynamics Simulations

Published:2023-11-30 Issue:23 Volume:19 Page:8919-8929
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Kim Hyuntae¹²^ORCID,Fábián Balázs¹^ORCID,Hummer Gerhard¹³^ORCID

Affiliation:

1. Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Max-von-Laue Straße 3, 60438 Frankfurt am Main, Germany

2. International Max Planck Research School on Cellular Biophysics, Max-von-Laue Straße 3, 60438 Frankfurt am Main, Germany

3. Institute of Biophysics, Goethe University Frankfurt, Max-von-Laue-Straße 1, 60438 Frankfurt am Main, Germany

Funder

Max-Planck-Gesellschaft

Alexander von Humboldt-Stiftung

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00777

Reference40 articles.

1. Molecular dynamics simulations: advances and applications

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

3. Automatic GROMACS Topology Generation and Comparisons of Force Fields for Solvation Free Energy Calculations

4. The MARTINI Force Field: Coarse Grained Model for Biomolecular Simulations

5. MDBenchmark: A toolkit to optimize the performance of molecular dynamics simulations

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