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Implementation of Extended Lagrangian Dynamics in GROMACS for Polarizable Simulations Using the Classical Drude Oscillator Model
Explicit treatment of electronic polarization in empirical force fields used for molecular dynamics simulations represents an important advancement in simulation methodology. A straight forward means of treating electronic polarization in these simulations is the inclusion of Drude oscillators, whic...
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| Udgivet i: | J Comput Chem |
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| Main Authors: | , , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2015
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4481176/ https://ncbi.nlm.nih.gov/pubmed/25962472 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.23937 |
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