[gmx-users] Set up the deformation rates for DEFORM

Own 12121325 own12121325 at gmail.com
Mon Sep 18 09:50:46 CEST 2017


with the aim to simulate a shear stress using DEFORM non-equilibrium
option, I need to calibrate the deformations rates of the box (nm ps-1)
against the experimental value characterized for shear stress (10 dyn/cm2 ~
1 pascal).

Therefore, I would like to know what deformations rates set up in mdp file
should correspond to the value of the 10 dyn/cm2, assuming that I am
simulating my system with standard params for the barostat? I would be
grateful for some formula suitable for such reasonable conversions.



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