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MkVsites: A tool for creating GROMACS virtual sites parameters to increase performance in all‐atom molecular dynamics simulations
The absolute performance of any all‐atom molecular dynamics simulation is typically limited by the length of the individual timesteps taken when integrating the equations of motion. In the GROMACS simulation software, it has for a long time been possible to use so‐called virtual sites to increase th...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley & Sons, Inc.
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7384070/ https://www.ncbi.nlm.nih.gov/pubmed/32282082 http://dx.doi.org/10.1002/jcc.26198 |