[gmx-users] Set up the deformation rates for DEFORM
Own 12121325
own12121325 at gmail.com
Mon Sep 18 09:51:56 CEST 2017
Hello,
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.
Thanks!
Gleb
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