[gmx-users] Gromacs do oscillatory shear/box deformation?

Smith, Micholas D. smithmd at ornl.gov
Fri Jun 8 21:07:20 CEST 2018

Greetings gromacs community

I've be thinking at looking at some viscoelastic properties and was hoping to avoid the slow convergence of the green-kubo method and use NEMD methods; however, from the manual I can't tell if the deformation options in for the mdp file are oscillatory or constant. So put simply: Does gromacs support oscillatory shear/deformations or do I need to use something else?



Micholas Dean Smith, PhD. MRSC
Post-doctoral Research Associate
University of Tennessee/Oak Ridge National Laboratory
Center for Molecular Biophysics

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