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New ways to boost molecular dynamics simulations
We describe a set of algorithms that allow to simulate dihydrofolate reductase (DHFR, a common benchmark) with the AMBER all‐atom force field at 160 nanoseconds/day on a single Intel Core i7 5960X CPU (no graphics processing unit (GPU), 23,786 atoms, particle mesh Ewald (PME), 8.0 Å cutoff, correct...
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| Publicado no: | J Comput Chem |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
John Wiley and Sons Inc.
2015
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6680170/ https://ncbi.nlm.nih.gov/pubmed/25824339 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.23899 |
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