Asymmetric periodic boundary conditions for all-atom molecular dynamics and coarse-grained simulations of nucleic acids
Periodic boundary conditions are commonly applied in molecular dynamics simulations in the microcanonical (NVE), canonical (NVT), and isothermal–isobaric (NpT) ensembles. In their simplest application, a biological system of interest is placed in the middle of a solvation box, which is chosen ‘suffi...
| Main Authors: | , |
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| Format: | Journal article |
| Language: | English |
| Published: |
American Chemical Society
2023
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