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

[Anh Vo]

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.


Regards,

Anh Vo