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Axel Kohlmeyer authored
Submitted by Steven E. Strong via github Contributing authors: Steven E. Strong and Joel D. Eaves Joel.Eaves@Colorado.edu This branch implements Gaussian dynamics (GD), which is a method to do nonequilibrium molecular dynamics simulations of steady-state flow. See http://dx.doi.org/10.1021/acs.jpclett.6b00748. It is simple to implement and derives rigorously from Gauss's principle of least constraint. (cherry picked from commit 75929ee01b7c34a15e3e2ed3e8e0cbff85fe50dd)
Axel Kohlmeyer authoredSubmitted by Steven E. Strong via github Contributing authors: Steven E. Strong and Joel D. Eaves Joel.Eaves@Colorado.edu This branch implements Gaussian dynamics (GD), which is a method to do nonequilibrium molecular dynamics simulations of steady-state flow. See http://dx.doi.org/10.1021/acs.jpclett.6b00748. It is simple to implement and derives rigorously from Gauss's principle of least constraint. (cherry picked from commit 75929ee01b7c34a15e3e2ed3e8e0cbff85fe50dd)