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Virial Based Berendsen Barostat on GPUs using AMOEBA in Tinker-OpenMM
The Tinker-OpenMM package for AMOEBA molecular dynamics on GPU has long been limited to the Monte Carlo barostat due to the lack of virial calculation. In this paper, we report the calculation of the internal virial for the AMOEBA forcefield. This constitutes the first GPU implementation of a polari...
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| Publicat a: | Results Chem |
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| Autors principals: | , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2019
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8049534/ https://ncbi.nlm.nih.gov/pubmed/33868909 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.rechem.2019.100004 |
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