Generic parameters of trajectory-extending kinetic Monte Carlo for calculating diffusion coefficients
One of the challenging applications of molecular dynamics (MD) simulations is to determine the dynamic properties such as the diffusion coefficient of the molecule of interest, particularly slow dynamic systems such as hydrogels and polymer melts. Recently, Neyertz et al. proposed a trajectory- exte...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2018-06-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.5035553 |