[gmx-users] Help in stretching membrane

[Rajeswari A.]

Dear gromacs users,

I am totally new to membrane simulation.

I wish to simulate a membrane-protein system with applied pressure (say
-100 bar). I have read from the user forums and gromacs manual that I can
achieve this either by semiisotropic coupling where I can explicitly give
the pressure on xy plane as -100. or by using surface tension coupling.

I am interested to go with the surface tension coupling. But I am not sure
how should I set the mdp parameters for achieving the required pressure.
Moreover, what parameters do I need to validate post simulation?

Can Somebody please guide me in these regards?

Thanks a lot!


Rajeswari A,
SERB National Postdoctoral Fellow
Molecular Biophysics,
Indian Institute of Science,
Bangalore, India - 560 012