Re: [gmx-users] Uniaxial elongation using deform option

2020-01-21 Thread Alessandra Villa
Hi, Some comments below. I hope they help you On Mon, Jan 20, 2020 at 6:51 AM Pragati Sharma wrote: > Dear all, > > I want to calculate young's modulus of a polymer using uniaxial elongation. > (elongation in z axis but no volume change) > I am using 'deform' option and semiisotropic pressure

[gmx-users] Uniaxial elongation using deform option

2020-01-19 Thread Pragati Sharma
Dear all, I want to calculate young's modulus of a polymer using uniaxial elongation. (elongation in z axis but no volume change) I am using 'deform' option and semiisotropic pressure coupling and zero compressibility in z for that. My mdp parameters ar: *Pcoupl =