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Corrigendum to “Discretization errors in molecular dynamics simulations with deterministic and stochastic thermostats” [J. Comput. Phys. 229 (2010) 9323–9346]
Journal of Computational Physics 298 (2015) 816
Contents lists available at ScienceDirect
Journal of Computational Physics www.elsevier.com/locate/jcp
Corrigendum
Corrigendum to “Discretization errors in molecular dynamics simulations with deterministic and stochastic thermostats” [J. Comput. Phys. 229 (2010) 9323–9346] Ruslan L. Davidchack Department of Mathematics, University of Leicester, Leicester, LE1 7RH, UK
a r t i c l e
i n f o
Article history: Received 23 December 2014 Accepted 1 July 2015 Available online 10 July 2015
Throughout the article [1], results for the inverse Debye relaxation time −1
τ D−1 measured in ps−1 were mistakenly labeled
as Debye relaxation time τD . The values for τD h shown in Figs. 2–8, 11 were obtained from the slope of the straight line least-squares fit to the function logC μ (t )h for t between 1 and 3 ps, i.e.
logC μ (t )h ≈ C 0 − τ D−1 h t , where C μ (t ) is molecular dipole moment time autocorrelation function (see Eq. (12) and Fig. 1(b) in [1]) and . . .h denotes the average over the simulation run with step size h. Note that it is the inverse Debye relaxation time which is the appropriate measure of the rotational diffusion of molecules. Comparing the results for the translational diffusion D and rotational diffusion, characterised by τ D−1 , we see that they behave in a similar way. For example, both D 0 and τ D−1 0 decrease with increasing damping coefficients of the Langevin thermostats (see Tables 6–10). The corrections are as follows:
γ and
• In Figs. 2–8, the sub-plot titles “Debye relaxation time, ps” should read “Inverse Debye relaxation time, ps−1 ”; • In Fig. 10, the sub-plot vertical axis label “E τD , ps” should read “E τ −1 , ps−1 ”; D
• In Fig. 11, the sub-plot vertical axis label “τD h , ps” should read “τD−1 h , ps−1 ”; • In Tables 1–11 the entry “τD , ps” should read “τD−1 , ps−1 .”
An updated version of the article with the above listed corrections is available from arXiv [2]. References [1] R.L. Davidchack, Discretization errors in molecular dynamics simulations with deterministic and stochastic thermostats, J. Comput. Phys. 229 (24) (2010) 9323–9346. [2] R.L. Davidchack, Discretization errors in molecular dynamics simulations with deterministic and stochastic thermostats, arXiv:1412.7067 [physics. comp-ph], 2014.
DOI of original article: http://dx.doi.org/10.1016/j.jcp.2010.09.004. E-mail address: [email protected]. http://dx.doi.org/10.1016/j.jcp.2015.07.003 0021-9991/© 2015 Elsevier Inc. All rights reserved.
Contents lists available at ScienceDirect
Journal of Computational Physics www.elsevier.com/locate/jcp
Corrigendum
Corrigendum to “Discretization errors in molecular dynamics simulations with deterministic and stochastic thermostats” [J. Comput. Phys. 229 (2010) 9323–9346] Ruslan L. Davidchack Department of Mathematics, University of Leicester, Leicester, LE1 7RH, UK
a r t i c l e
i n f o
Article history: Received 23 December 2014 Accepted 1 July 2015 Available online 10 July 2015
Throughout the article [1], results for the inverse Debye relaxation time −1
τ D−1 measured in ps−1 were mistakenly labeled
as Debye relaxation time τD . The values for τD h shown in Figs. 2–8, 11 were obtained from the slope of the straight line least-squares fit to the function logC μ (t )h for t between 1 and 3 ps, i.e.
logC μ (t )h ≈ C 0 − τ D−1 h t , where C μ (t ) is molecular dipole moment time autocorrelation function (see Eq. (12) and Fig. 1(b) in [1]) and . . .h denotes the average over the simulation run with step size h. Note that it is the inverse Debye relaxation time which is the appropriate measure of the rotational diffusion of molecules. Comparing the results for the translational diffusion D and rotational diffusion, characterised by τ D−1 , we see that they behave in a similar way. For example, both D 0 and τ D−1 0 decrease with increasing damping coefficients of the Langevin thermostats (see Tables 6–10). The corrections are as follows:
γ and
• In Figs. 2–8, the sub-plot titles “Debye relaxation time, ps” should read “Inverse Debye relaxation time, ps−1 ”; • In Fig. 10, the sub-plot vertical axis label “E τD , ps” should read “E τ −1 , ps−1 ”; D
• In Fig. 11, the sub-plot vertical axis label “τD h , ps” should read “τD−1 h , ps−1 ”; • In Tables 1–11 the entry “τD , ps” should read “τD−1 , ps−1 .”
An updated version of the article with the above listed corrections is available from arXiv [2]. References [1] R.L. Davidchack, Discretization errors in molecular dynamics simulations with deterministic and stochastic thermostats, J. Comput. Phys. 229 (24) (2010) 9323–9346. [2] R.L. Davidchack, Discretization errors in molecular dynamics simulations with deterministic and stochastic thermostats, arXiv:1412.7067 [physics. comp-ph], 2014.
DOI of original article: http://dx.doi.org/10.1016/j.jcp.2010.09.004. E-mail address: [email protected]. http://dx.doi.org/10.1016/j.jcp.2015.07.003 0021-9991/© 2015 Elsevier Inc. All rights reserved.