[gmx-users] use of surface tension
pbuscemi at q.com
Fri Jul 13 17:01:29 CEST 2018
I have set up a lipid membrane with its normal in the z direction. I would like to apply a surface tension only in the x ( or y) direction with the normal pressure at 1atm. that is - stretch the membrane in one direction
I’ve modified npt mdp equilibrium file and have worked with how to apply a xy surface tension using: ( which seems similar to semi-isotropic )
pcoupletype = surface tension
but this is not the objective.
Using anisotropic is the proper setup as follows ?
pcoupletype = surface anisotropic ; from the guide — 6 values are needed for xx, yy, zz, xy/yx, xz/zx and yz/zy components <>
ref-p = -1 1 1 1 1 1 ; apply 1 atm to x direction
compressibility = 1e-4 5e-5 <>5e-5 <>5e-5 <>5e-5 <>5e-5 <>
This appears to work, but is the format correct ?
More information about the gromacs.org_gmx-users