[gmx-users] How to calculate Stress Strain curve in GROMACS

Anh Vo atv55 at msstate.edu
Wed May 8 19:12:38 CEST 2019

Dear GROMACS users,

I’m currently running GROMACS to simulate a simple phospholipid bilayer
membrane (POPC) under deformation, and plot the von Mises stress-strain
curve to determine yielding point.

Hence, how can I obtain stress strain value to plot the curve for a
deformed membrane in GROMACS?

I have got the membrane deformed and tried to get the stress-strain curve
by extract output pressure from .edr file. The general shape of the curve
is correct, but the yield stress/ yield strain value is wrong. Why did I
get the wrong value and where/ which parameter files should I address to
solve this problem?

Thank you very much.


Anh Vo

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