[gmx-users] NPT or NPgT ensemble simulation for shear deformations

Own 12121325 own12121325 at gmail.com
Thu Sep 21 10:18:58 CEST 2017

Dear Gromacs users!

I wonder to ask regarding mdp setups for the simulation of membrane
bilayers with the introduction of DEFORM (non-equilibrium MD) with the aim
to simulate a shearing of the water.

1 -  assuming that I'm doing a simulation using semi-isotropic coupling,
does the switching of the xy compressibility to zero automatically means
switching to NPgT (constant surface tension) ensemble without any further
modifications in mdp file?

2 - which of the ensemble should produce more realistic behaviour of the
system with the application of the DEFORM along c(x) or c(y) directions?

Thank you!

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